Mercurial > repos > chemteam > gromacs_extract_topology

annotate test-data/cid1_GMX.top @ 0:9faa4f4b8b76 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
author chemteam
date Thu, 27 Jan 2022 18:17:05 +0000
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9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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1 ; cid1_GMX.top created by acpype (v: 2021-02-05T22:15:50CET) on Wed Dec 15 14:23:59 2021
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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2
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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3 [ defaults ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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4 ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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5 1 2 yes 0.5 0.8333
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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6
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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7 [ atomtypes ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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8 ;name bond_type mass charge ptype sigma epsilon Amb
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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9 ca ca 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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10 cc cc 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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11 cd cd 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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12 c c 0.00000 0.00000 A 3.39967e-01 3.59824e-01 ; 1.91 0.0860
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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13 c3 c3 0.00000 0.00000 A 3.39967e-01 4.57730e-01 ; 1.91 0.1094
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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14 nb nb 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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15 na na 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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16 n n 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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17 n4 n4 0.00000 0.00000 A 3.25000e-01 7.11280e-01 ; 1.82 0.1700
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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18 o o 0.00000 0.00000 A 2.95992e-01 8.78640e-01 ; 1.66 0.2100
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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19 cl cl 0.00000 0.00000 A 3.47094e-01 1.10876e+00 ; 1.95 0.2650
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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20 ha ha 0.00000 0.00000 A 2.59964e-01 6.27600e-02 ; 1.46 0.0150
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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21 h4 h4 0.00000 0.00000 A 2.51055e-01 6.27600e-02 ; 1.41 0.0150
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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22 hc hc 0.00000 0.00000 A 2.64953e-01 6.56888e-02 ; 1.49 0.0157
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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23 hx hx 0.00000 0.00000 A 1.95998e-01 6.56888e-02 ; 1.10 0.0157
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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24 h1 h1 0.00000 0.00000 A 2.47135e-01 6.56888e-02 ; 1.39 0.0157
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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25 hn hn 0.00000 0.00000 A 1.06908e-01 6.56888e-02 ; 0.60 0.0157
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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27 [ moleculetype ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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28 ;name nrexcl
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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29 cid1 3
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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31 [ atoms ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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32 ; nr type resi res atom cgnr charge mass ; qtot bond_type
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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33 1 ca 1 cid1 C1 1 -0.236300 12.01000 ; qtot -0.236
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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34 2 ca 1 cid1 C2 2 -0.079000 12.01000 ; qtot -0.315
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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35 3 cc 1 cid1 C3 3 -0.068000 12.01000 ; qtot -0.383
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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36 4 ca 1 cid1 C4 4 0.441200 12.01000 ; qtot 0.058
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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37 5 ca 1 cid1 C5 5 0.436200 12.01000 ; qtot 0.494
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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38 6 cd 1 cid1 C6 6 -0.088300 12.01000 ; qtot 0.406
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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39 7 ca 1 cid1 C7 7 -0.300600 12.01000 ; qtot 0.105
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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40 8 cc 1 cid1 C8 8 -0.083600 12.01000 ; qtot 0.022
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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41 9 cd 1 cid1 C9 9 -0.229900 12.01000 ; qtot -0.208
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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42 10 c 1 cid1 C10 10 0.721699 12.01000 ; qtot 0.513
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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43 11 c3 1 cid1 C11 11 -0.099400 12.01000 ; qtot 0.414
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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44 12 c3 1 cid1 C12 12 0.108800 12.01000 ; qtot 0.523
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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45 13 c3 1 cid1 C13 13 0.196800 12.01000 ; qtot 0.720
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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46 14 c3 1 cid1 C14 14 -0.100700 12.01000 ; qtot 0.619
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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47 15 c3 1 cid1 C15 15 0.080100 12.01000 ; qtot 0.699
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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48 16 c3 1 cid1 C16 16 0.099000 12.01000 ; qtot 0.798
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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49 17 nb 1 cid1 N17 17 -0.641000 14.01000 ; qtot 0.157
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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50 18 na 1 cid1 N18 18 -0.155100 14.01000 ; qtot 0.002
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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51 19 n 1 cid1 N19 19 -0.586900 14.01000 ; qtot -0.585
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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52 20 n4 1 cid1 N20 20 -0.687400 14.01000 ; qtot -1.272
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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53 21 o 1 cid1 O21 21 -0.656100 16.00000 ; qtot -1.929
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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54 22 cl 1 cid1 CL22 22 -0.020400 35.45000 ; qtot -1.949
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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55 23 ha 1 cid1 H23 23 0.169000 1.00800 ; qtot -1.780
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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56 24 ha 1 cid1 H24 24 0.138000 1.00800 ; qtot -1.642
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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57 25 ha 1 cid1 H25 25 0.181000 1.00800 ; qtot -1.461
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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58 26 h4 1 cid1 H26 26 0.052100 1.00800 ; qtot -1.409
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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59 27 h4 1 cid1 H27 27 0.039100 1.00800 ; qtot -1.370
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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60 28 h4 1 cid1 H28 28 0.195000 1.00800 ; qtot -1.175
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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61 29 hc 1 cid1 H29 29 0.088700 1.00800 ; qtot -1.086
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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62 30 hc 1 cid1 H30 30 0.088700 1.00800 ; qtot -0.997
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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63 31 hx 1 cid1 H31 31 0.103700 1.00800 ; qtot -0.894
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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64 32 hx 1 cid1 H32 32 0.103700 1.00800 ; qtot -0.790
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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65 33 hx 1 cid1 H33 33 0.143700 1.00800 ; qtot -0.646
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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66 34 hc 1 cid1 H34 34 0.103700 1.00800 ; qtot -0.543
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
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67 35 hx 1 cid1 H35 35 0.110367 1.00800 ; qtot -0.432
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
68 36 hx 1 cid1 H36 36 0.110367 1.00800 ; qtot -0.322
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
69 37 hx 1 cid1 H37 37 0.110367 1.00800 ; qtot -0.211
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
70 38 h1 1 cid1 H38 38 0.069700 1.00800 ; qtot -0.142
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
71 39 h1 1 cid1 H39 39 0.069700 1.00800 ; qtot -0.072
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
72 40 hn 1 cid1 H40 40 0.302700 1.00800 ; qtot 0.231
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
73 41 hn 1 cid1 H41 41 0.322500 1.00800 ; qtot 0.553
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
74 42 hn 1 cid1 H42 42 0.446800 1.00800 ; qtot 1.000
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
75
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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76 [ bonds ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
77 ; ai aj funct r k
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
78 1 2 1 1.3984e-01 3.8585e+05 ; C1 - C2
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
79 1 4 1 1.3984e-01 3.8585e+05 ; C1 - C4
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
80 1 23 1 1.0860e-01 2.8937e+05 ; C1 - H23
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
81 2 7 1 1.3984e-01 3.8585e+05 ; C2 - C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
82 2 24 1 1.0860e-01 2.8937e+05 ; C2 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
83 3 8 1 1.4278e-01 3.5129e+05 ; C3 - C8
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
84 3 9 1 1.3729e-01 4.1915e+05 ; C3 - C9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
85 3 25 1 1.0837e-01 2.9213e+05 ; C3 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
86 4 17 1 1.3390e-01 4.0836e+05 ; C4 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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87 4 26 1 1.0890e-01 2.8577e+05 ; C4 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
88 5 7 1 1.3984e-01 3.8585e+05 ; C5 - C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
89 5 17 1 1.3390e-01 4.0836e+05 ; C5 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
90 5 27 1 1.0890e-01 2.8577e+05 ; C5 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
91 6 8 1 1.3729e-01 4.1915e+05 ; C6 - C8
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
92 6 18 1 1.3802e-01 3.5631e+05 ; C6 - N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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93 6 28 1 1.0817e-01 2.9455e+05 ; C6 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
94 7 13 1 1.5156e-01 2.6861e+05 ; C7 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
95 8 22 1 1.7354e-01 2.6568e+05 ; C8 - CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
96 9 10 1 1.4676e-01 3.1045e+05 ; C9 - C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
97 9 18 1 1.3802e-01 3.5631e+05 ; C9 - N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
98 10 19 1 1.3789e-01 3.5782e+05 ; C10 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
99 10 21 1 1.2183e-01 5.3363e+05 ; C10 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
100 11 12 1 1.5375e-01 2.5179e+05 ; C11 - C12
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
101 11 14 1 1.5375e-01 2.5179e+05 ; C11 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
102 11 29 1 1.0969e-01 2.7665e+05 ; C11 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
103 11 30 1 1.0969e-01 2.7665e+05 ; C11 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
104 12 20 1 1.5110e-01 2.3707e+05 ; C12 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
105 12 31 1 1.0910e-01 2.8342e+05 ; C12 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
106 12 32 1 1.0910e-01 2.8342e+05 ; C12 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
107 13 14 1 1.5375e-01 2.5179e+05 ; C13 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
108 13 20 1 1.5110e-01 2.3707e+05 ; C13 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
109 13 33 1 1.0910e-01 2.8342e+05 ; C13 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
110 14 16 1 1.5375e-01 2.5179e+05 ; C14 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
111 14 34 1 1.0969e-01 2.7665e+05 ; C14 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
112 15 20 1 1.5110e-01 2.3707e+05 ; C15 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
113 15 35 1 1.0910e-01 2.8342e+05 ; C15 - H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
114 15 36 1 1.0910e-01 2.8342e+05 ; C15 - H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
115 15 37 1 1.0910e-01 2.8342e+05 ; C15 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
116 16 19 1 1.4619e-01 2.7506e+05 ; C16 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
117 16 38 1 1.0969e-01 2.7665e+05 ; C16 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
118 16 39 1 1.0969e-01 2.7665e+05 ; C16 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
119 18 40 1 1.0100e-01 3.4175e+05 ; N18 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
120 19 41 1 1.0129e-01 3.3740e+05 ; N19 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
121 20 42 1 1.0304e-01 3.1229e+05 ; N20 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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122
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
123 [ pairs ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
124 ; ai aj funct
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
125 1 5 1 ; C1 - C5
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
126 1 13 1 ; C1 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
127 2 14 1 ; C2 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
128 2 17 1 ; C2 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
129 2 20 1 ; C2 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
130 2 26 1 ; C2 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
131 2 27 1 ; C2 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
132 2 33 1 ; C2 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
133 3 19 1 ; C3 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
134 3 21 1 ; C3 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
135 3 28 1 ; C3 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
136 3 40 1 ; C3 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
137 4 7 1 ; C4 - C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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138 4 24 1 ; C4 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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139 4 27 1 ; C4 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
140 5 14 1 ; C5 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
141 5 20 1 ; C5 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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142 5 24 1 ; C5 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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143 5 26 1 ; C5 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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144 5 33 1 ; C5 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
145 6 10 1 ; C6 - C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
146 6 25 1 ; C6 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
147 7 11 1 ; C7 - C11
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
148 7 12 1 ; C7 - C12
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
149 7 15 1 ; C7 - C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
150 7 16 1 ; C7 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
151 7 34 1 ; C7 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
152 7 42 1 ; C7 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
153 8 10 1 ; C8 - C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
154 8 40 1 ; C8 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
155 9 16 1 ; C9 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
156 9 22 1 ; C9 - CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
157 9 28 1 ; C9 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
158 9 41 1 ; C9 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
159 10 14 1 ; C10 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
160 10 25 1 ; C10 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
161 10 38 1 ; C10 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
162 10 39 1 ; C10 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
163 10 40 1 ; C10 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
164 11 15 1 ; C11 - C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
165 11 19 1 ; C11 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
166 11 33 1 ; C11 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
167 11 38 1 ; C11 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
168 11 39 1 ; C11 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
169 11 42 1 ; C11 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
170 12 16 1 ; C12 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
171 12 33 1 ; C12 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
172 12 34 1 ; C12 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
173 12 35 1 ; C12 - H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
174 12 36 1 ; C12 - H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
175 12 37 1 ; C12 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
176 13 17 1 ; C13 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
177 13 19 1 ; C13 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
178 13 24 1 ; C13 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
179 13 27 1 ; C13 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
180 13 29 1 ; C13 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
181 13 30 1 ; C13 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
182 13 31 1 ; C13 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
183 13 32 1 ; C13 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
184 13 35 1 ; C13 - H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
185 13 36 1 ; C13 - H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
186 13 37 1 ; C13 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
187 13 38 1 ; C13 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
188 13 39 1 ; C13 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
189 14 15 1 ; C14 - C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
190 14 31 1 ; C14 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
191 14 32 1 ; C14 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
192 14 41 1 ; C14 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
193 14 42 1 ; C14 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
194 15 31 1 ; C15 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
195 15 32 1 ; C15 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
196 15 33 1 ; C15 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
197 16 20 1 ; C16 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
198 16 21 1 ; C16 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
199 16 29 1 ; C16 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
200 16 30 1 ; C16 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
201 16 33 1 ; C16 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
202 18 19 1 ; N18 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
203 18 21 1 ; N18 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
204 18 22 1 ; N18 - CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
205 18 25 1 ; N18 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
206 19 34 1 ; N19 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
207 20 29 1 ; N20 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
208 20 30 1 ; N20 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
209 20 34 1 ; N20 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
210 21 41 1 ; O21 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
211 22 25 1 ; CL22 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
212 22 28 1 ; CL22 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
213 23 7 1 ; H23 - C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
214 23 17 1 ; H23 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
215 23 24 1 ; H23 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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216 23 26 1 ; H23 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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217 28 40 1 ; H28 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
218 29 31 1 ; H29 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
219 29 32 1 ; H29 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
220 29 34 1 ; H29 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
221 30 31 1 ; H30 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
222 30 32 1 ; H30 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
223 30 34 1 ; H30 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
224 31 42 1 ; H31 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
225 32 42 1 ; H32 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
226 33 34 1 ; H33 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
227 33 42 1 ; H33 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
228 34 38 1 ; H34 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
229 34 39 1 ; H34 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
230 35 42 1 ; H35 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
231 36 42 1 ; H36 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
232 37 42 1 ; H37 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
233 38 41 1 ; H38 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
234 39 41 1 ; H39 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
235
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
236 [ angles ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
237 ; ai aj ak funct theta cth
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
238 1 2 7 1 1.2002e+02 5.5731e+02 ; C1 - C2 - C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
239 1 2 24 1 1.1988e+02 4.0334e+02 ; C1 - C2 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
240 1 4 17 1 1.2294e+02 5.7572e+02 ; C1 - C4 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
241 1 4 26 1 1.2034e+02 4.0250e+02 ; C1 - C4 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
242 2 1 4 1 1.2002e+02 5.5731e+02 ; C2 - C1 - C4
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
243 2 1 23 1 1.1988e+02 4.0334e+02 ; C2 - C1 - H23
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
244 2 7 5 1 1.2002e+02 5.5731e+02 ; C2 - C7 - C5
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
245 2 7 13 1 1.2077e+02 5.3137e+02 ; C2 - C7 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
246 3 8 6 1 1.1419e+02 5.7070e+02 ; C3 - C8 - C6
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
247 3 8 22 1 1.1999e+02 4.8367e+02 ; C3 - C8 - CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
248 3 9 10 1 1.2135e+02 5.4476e+02 ; C3 - C9 - C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
249 3 9 18 1 1.0699e+02 6.1421e+02 ; C3 - C9 - N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
250 4 1 23 1 1.1988e+02 4.0334e+02 ; C4 - C1 - H23
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
251 4 17 5 1 1.1722e+02 5.7153e+02 ; C4 - N17 - C5
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
252 5 7 13 1 1.2077e+02 5.3137e+02 ; C5 - C7 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
253 6 8 22 1 1.2341e+02 4.8116e+02 ; C6 - C8 - CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
254 6 18 9 1 1.0990e+02 5.7321e+02 ; C6 - N18 - C9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
255 6 18 40 1 1.2550e+02 3.9162e+02 ; C6 - N18 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
256 7 2 24 1 1.1988e+02 4.0334e+02 ; C7 - C2 - H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
257 7 5 17 1 1.2294e+02 5.7572e+02 ; C7 - C5 - N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
258 7 5 27 1 1.2034e+02 4.0250e+02 ; C7 - C5 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
259 7 13 14 1 1.1207e+02 5.2802e+02 ; C7 - C13 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
260 7 13 20 1 1.1380e+02 5.4225e+02 ; C7 - C13 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
261 7 13 33 1 1.1145e+02 3.8995e+02 ; C7 - C13 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
262 8 3 9 1 1.1419e+02 5.7070e+02 ; C8 - C3 - C9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
263 8 3 25 1 1.2107e+02 3.9413e+02 ; C8 - C3 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
264 8 6 18 1 1.0699e+02 6.1421e+02 ; C8 - C6 - N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
265 8 6 28 1 1.2848e+02 3.9581e+02 ; C8 - C6 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
266 9 3 25 1 1.2176e+02 4.0585e+02 ; C9 - C3 - H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
267 9 10 19 1 1.1270e+02 5.7823e+02 ; C9 - C10 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
268 9 10 21 1 1.2393e+02 5.7823e+02 ; C9 - C10 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
269 9 18 40 1 1.2550e+02 3.9162e+02 ; C9 - N18 - H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
270 10 9 18 1 1.1384e+02 5.7484e+02 ; C10 - C9 - N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
271 10 19 16 1 1.2069e+02 5.3053e+02 ; C10 - N19 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
272 10 19 41 1 1.1755e+02 4.0417e+02 ; C10 - N19 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
273 11 12 20 1 1.1421e+02 5.3723e+02 ; C11 - C12 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
274 11 12 31 1 1.1056e+02 3.8660e+02 ; C11 - C12 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
275 11 12 32 1 1.1056e+02 3.8660e+02 ; C11 - C12 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
276 11 14 13 1 1.1151e+02 5.2635e+02 ; C11 - C14 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
277 11 14 16 1 1.1151e+02 5.2635e+02 ; C11 - C14 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
278 11 14 34 1 1.0980e+02 3.8744e+02 ; C11 - C14 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
279 12 11 14 1 1.1151e+02 5.2635e+02 ; C12 - C11 - C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
280 12 11 29 1 1.0980e+02 3.8744e+02 ; C12 - C11 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
281 12 11 30 1 1.0980e+02 3.8744e+02 ; C12 - C11 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
282 12 20 13 1 1.0966e+02 5.2384e+02 ; C12 - N20 - C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
283 12 20 15 1 1.0966e+02 5.2384e+02 ; C12 - N20 - C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
284 12 20 42 1 1.1011e+02 3.8409e+02 ; C12 - N20 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
285 13 14 16 1 1.1151e+02 5.2635e+02 ; C13 - C14 - C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
286 13 14 34 1 1.0980e+02 3.8744e+02 ; C13 - C14 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
287 13 20 15 1 1.0966e+02 5.2384e+02 ; C13 - N20 - C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
288 13 20 42 1 1.1011e+02 3.8409e+02 ; C13 - N20 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
289 14 11 29 1 1.0980e+02 3.8744e+02 ; C14 - C11 - H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
290 14 11 30 1 1.0980e+02 3.8744e+02 ; C14 - C11 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
291 14 13 20 1 1.1421e+02 5.3723e+02 ; C14 - C13 - N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
292 14 13 33 1 1.1056e+02 3.8660e+02 ; C14 - C13 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
293 14 16 19 1 1.1161e+02 5.5145e+02 ; C14 - C16 - N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
294 14 16 38 1 1.0956e+02 3.8828e+02 ; C14 - C16 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
295 14 16 39 1 1.0956e+02 3.8828e+02 ; C14 - C16 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
296 15 20 42 1 1.1011e+02 3.8409e+02 ; C15 - N20 - H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
297 16 14 34 1 1.0980e+02 3.8744e+02 ; C16 - C14 - H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
298 16 19 41 1 1.1768e+02 3.8325e+02 ; C16 - N19 - H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
299 17 4 26 1 1.1603e+02 4.3430e+02 ; N17 - C4 - H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
300 17 5 27 1 1.1603e+02 4.3430e+02 ; N17 - C5 - H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
301 18 6 28 1 1.2053e+02 4.1673e+02 ; N18 - C6 - H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
302 19 10 21 1 1.2305e+02 6.2091e+02 ; N19 - C10 - O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
303 19 16 38 1 1.0888e+02 4.1673e+02 ; N19 - C16 - H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
304 19 16 39 1 1.0888e+02 4.1673e+02 ; N19 - C16 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
305 20 12 31 1 1.0801e+02 4.0668e+02 ; N20 - C12 - H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
306 20 12 32 1 1.0801e+02 4.0668e+02 ; N20 - C12 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
307 20 13 33 1 1.0801e+02 4.0668e+02 ; N20 - C13 - H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
308 20 15 35 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
309 20 15 36 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
310 20 15 37 1 1.0801e+02 4.0668e+02 ; N20 - C15 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
311 29 11 30 1 1.0758e+02 3.2970e+02 ; H29 - C11 - H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
312 31 12 32 1 1.0975e+02 3.2803e+02 ; H31 - C12 - H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
313 35 15 36 1 1.0975e+02 3.2803e+02 ; H35 - C15 - H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
314 35 15 37 1 1.0975e+02 3.2803e+02 ; H35 - C15 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
315 36 15 37 1 1.0975e+02 3.2803e+02 ; H36 - C15 - H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
316 38 16 39 1 1.0846e+02 3.2803e+02 ; H38 - C16 - H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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317
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
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318 [ dihedrals ] ; propers
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
319 ; for gromacs 4.5 or higher, using funct 9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
320 ; i j k l func phase kd pn
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
321 1 2 7 5 9 180.00 15.16700 2 ; C1- C2- C7- C5
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
322 1 2 7 13 9 180.00 15.16700 2 ; C1- C2- C7- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
323 1 4 17 5 9 180.00 20.08320 2 ; C1- C4- N17- C5
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
324 2 1 4 17 9 180.00 15.16700 2 ; C2- C1- C4- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
325 2 1 4 26 9 180.00 15.16700 2 ; C2- C1- C4- H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
326 2 7 5 17 9 180.00 15.16700 2 ; C2- C7- C5- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
327 2 7 5 27 9 180.00 15.16700 2 ; C2- C7- C5- H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
328 2 7 13 14 9 0.00 0.00000 0 ; C2- C7- C13- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
329 2 7 13 20 9 0.00 0.00000 0 ; C2- C7- C13- N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
330 2 7 13 33 9 0.00 0.00000 0 ; C2- C7- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
331 3 8 6 18 9 180.00 16.73600 2 ; C3- C8- C6- N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
332 3 8 6 28 9 180.00 16.73600 2 ; C3- C8- C6- H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
333 3 9 10 19 9 180.00 12.02900 2 ; C3- C9- C10- N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
334 3 9 10 21 9 180.00 12.02900 2 ; C3- C9- C10- O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
335 3 9 18 6 9 180.00 7.11280 2 ; C3- C9- N18- C6
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
336 3 9 18 40 9 180.00 7.11280 2 ; C3- C9- N18- H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
337 4 1 2 7 9 180.00 15.16700 2 ; C4- C1- C2- C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
338 4 1 2 24 9 180.00 15.16700 2 ; C4- C1- C2- H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
339 4 17 5 7 9 180.00 20.08320 2 ; C4- N17- C5- C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
340 4 17 5 27 9 180.00 20.08320 2 ; C4- N17- C5- H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
341 5 7 2 24 9 180.00 15.16700 2 ; C5- C7- C2- H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
342 5 7 13 14 9 0.00 0.00000 0 ; C5- C7- C13- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
343 5 7 13 20 9 0.00 0.00000 0 ; C5- C7- C13- N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
344 5 7 13 33 9 0.00 0.00000 0 ; C5- C7- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
345 5 17 4 26 9 180.00 20.08320 2 ; C5- N17- C4- H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
346 6 8 3 9 9 180.00 16.73600 2 ; C6- C8- C3- C9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
347 6 8 3 25 9 180.00 16.73600 2 ; C6- C8- C3- H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
348 6 18 9 10 9 180.00 7.11280 2 ; C6- N18- C9- C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
349 7 13 14 11 9 0.00 0.65084 3 ; C7- C13- C14- C11
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
350 7 13 14 16 9 0.00 0.65084 3 ; C7- C13- C14- C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
351 7 13 14 34 9 0.00 0.65084 3 ; C7- C13- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
352 7 13 20 12 9 0.00 0.65084 3 ; C7- C13- N20- C12
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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353 7 13 20 12 9 0.00 2.92880 2 ; C7- C13- N20- C12
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
354 7 13 20 15 9 0.00 0.65084 3 ; C7- C13- N20- C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
355 7 13 20 15 9 0.00 2.92880 2 ; C7- C13- N20- C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
356 7 13 20 42 9 0.00 0.65084 3 ; C7- C13- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
357 8 3 9 10 9 180.00 16.73600 2 ; C8- C3- C9- C10
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
358 8 3 9 18 9 180.00 16.73600 2 ; C8- C3- C9- N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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359 8 6 18 9 9 180.00 7.11280 2 ; C8- C6- N18- C9
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
360 8 6 18 40 9 180.00 7.11280 2 ; C8- C6- N18- H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
361 9 3 8 22 9 180.00 16.73600 2 ; C9- C3- C8- CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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362 9 10 19 16 9 180.00 10.46000 2 ; C9- C10- N19- C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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363 9 10 19 41 9 180.00 10.46000 2 ; C9- C10- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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364 9 18 6 28 9 180.00 7.11280 2 ; C9- N18- C6- H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
365 10 9 3 25 9 180.00 16.73600 2 ; C10- C9- C3- H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
366 10 9 18 40 9 180.00 7.11280 2 ; C10- C9- N18- H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
367 10 19 16 14 9 0.00 0.00000 0 ; C10- N19- C16- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
368 10 19 16 14 9 0.00 2.21752 1 ; C10- N19- C16- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
369 10 19 16 14 9 180.00 0.62760 3 ; C10- N19- C16- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
370 10 19 16 14 9 180.00 2.09200 4 ; C10- N19- C16- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
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371 10 19 16 38 9 0.00 0.00000 0 ; C10- N19- C16- H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
372 10 19 16 39 9 0.00 0.00000 0 ; C10- N19- C16- H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
373 11 12 20 13 9 0.00 0.65084 3 ; C11- C12- N20- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
374 11 12 20 15 9 0.00 0.65084 3 ; C11- C12- N20- C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
375 11 12 20 42 9 0.00 0.65084 3 ; C11- C12- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
376 11 14 13 20 9 0.00 0.65084 3 ; C11- C14- C13- N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
377 11 14 13 33 9 0.00 0.65084 3 ; C11- C14- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
378 11 14 16 19 9 0.00 0.65084 3 ; C11- C14- C16- N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
379 11 14 16 38 9 0.00 0.65084 3 ; C11- C14- C16- H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
380 11 14 16 39 9 0.00 0.65084 3 ; C11- C14- C16- H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
381 12 11 14 13 9 0.00 0.75312 3 ; C12- C11- C14- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
382 12 11 14 13 9 180.00 0.83680 1 ; C12- C11- C14- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
383 12 11 14 13 9 180.00 1.04600 2 ; C12- C11- C14- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
384 12 11 14 16 9 0.00 0.75312 3 ; C12- C11- C14- C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
385 12 11 14 16 9 180.00 0.83680 1 ; C12- C11- C14- C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
386 12 11 14 16 9 180.00 1.04600 2 ; C12- C11- C14- C16
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
387 12 11 14 34 9 0.00 0.66944 3 ; C12- C11- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
388 12 20 13 14 9 0.00 0.65084 3 ; C12- N20- C13- C14
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
389 12 20 13 33 9 0.00 0.65084 3 ; C12- N20- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
390 12 20 15 35 9 0.00 0.65084 3 ; C12- N20- C15- H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
391 12 20 15 36 9 0.00 0.65084 3 ; C12- N20- C15- H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
392 12 20 15 37 9 0.00 0.65084 3 ; C12- N20- C15- H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
393 13 7 2 24 9 180.00 15.16700 2 ; C13- C7- C2- H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
394 13 7 5 17 9 180.00 15.16700 2 ; C13- C7- C5- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
395 13 7 5 27 9 180.00 15.16700 2 ; C13- C7- C5- H27
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
396 13 14 11 29 9 0.00 0.66944 3 ; C13- C14- C11- H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
397 13 14 11 30 9 0.00 0.66944 3 ; C13- C14- C11- H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
398 13 14 16 19 9 0.00 0.65084 3 ; C13- C14- C16- N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
399 13 14 16 38 9 0.00 0.65084 3 ; C13- C14- C16- H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
400 13 14 16 39 9 0.00 0.65084 3 ; C13- C14- C16- H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
401 13 20 12 31 9 0.00 0.65084 3 ; C13- N20- C12- H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
402 13 20 12 32 9 0.00 0.65084 3 ; C13- N20- C12- H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
403 13 20 15 35 9 0.00 0.65084 3 ; C13- N20- C15- H35
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
404 13 20 15 36 9 0.00 0.65084 3 ; C13- N20- C15- H36
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
405 13 20 15 37 9 0.00 0.65084 3 ; C13- N20- C15- H37
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
406 14 11 12 20 9 0.00 0.65084 3 ; C14- C11- C12- N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
407 14 11 12 31 9 0.00 0.65084 3 ; C14- C11- C12- H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
408 14 11 12 32 9 0.00 0.65084 3 ; C14- C11- C12- H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
409 14 13 20 15 9 0.00 0.65084 3 ; C14- C13- N20- C15
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
410 14 13 20 42 9 0.00 0.65084 3 ; C14- C13- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
411 14 16 19 41 9 0.00 0.00000 0 ; C14- C16- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
412 15 20 12 31 9 0.00 0.65084 3 ; C15- N20- C12- H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
413 15 20 12 32 9 0.00 0.65084 3 ; C15- N20- C12- H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
414 15 20 13 33 9 0.00 0.65084 3 ; C15- N20- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
415 16 14 11 29 9 0.00 0.66944 3 ; C16- C14- C11- H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
416 16 14 11 30 9 0.00 0.66944 3 ; C16- C14- C11- H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
417 16 14 13 20 9 0.00 0.65084 3 ; C16- C14- C13- N20
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
418 16 14 13 33 9 0.00 0.65084 3 ; C16- C14- C13- H33
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
419 16 19 10 21 9 180.00 10.46000 2 ; C16- N19- C10- O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
420 18 6 8 22 9 180.00 16.73600 2 ; N18- C6- C8- CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
421 18 9 3 25 9 180.00 16.73600 2 ; N18- C9- C3- H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
422 18 9 10 19 9 180.00 12.02900 2 ; N18- C9- C10- N19
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
423 18 9 10 21 9 180.00 12.02900 2 ; N18- C9- C10- O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
424 19 16 14 34 9 0.00 0.65084 3 ; N19- C16- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
425 20 12 11 29 9 0.00 0.65084 3 ; N20- C12- C11- H29
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
426 20 12 11 30 9 0.00 0.65084 3 ; N20- C12- C11- H30
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
427 20 13 14 34 9 0.00 0.65084 3 ; N20- C13- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
428 21 10 19 41 9 0.00 8.36800 1 ; O21- C10- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
429 21 10 19 41 9 180.00 10.46000 2 ; O21- C10- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
430 22 8 3 25 9 180.00 16.73600 2 ; CL22- C8- C3- H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
431 22 8 6 28 9 180.00 16.73600 2 ; CL22- C8- C6- H28
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
432 23 1 2 7 9 180.00 15.16700 2 ; H23- C1- C2- C7
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
433 23 1 2 24 9 180.00 15.16700 2 ; H23- C1- C2- H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
434 23 1 4 17 9 180.00 15.16700 2 ; H23- C1- C4- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
435 23 1 4 26 9 180.00 15.16700 2 ; H23- C1- C4- H26
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
436 28 6 18 40 9 180.00 7.11280 2 ; H28- C6- N18- H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
437 29 11 12 31 9 0.00 0.65084 3 ; H29- C11- C12- H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
438 29 11 12 32 9 0.00 0.65084 3 ; H29- C11- C12- H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
439 29 11 14 34 9 0.00 0.62760 3 ; H29- C11- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
440 30 11 12 31 9 0.00 0.65084 3 ; H30- C11- C12- H31
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
441 30 11 12 32 9 0.00 0.65084 3 ; H30- C11- C12- H32
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
442 30 11 14 34 9 0.00 0.62760 3 ; H30- C11- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
443 31 12 20 42 9 0.00 0.65084 3 ; H31- C12- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
444 32 12 20 42 9 0.00 0.65084 3 ; H32- C12- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
445 33 13 14 34 9 0.00 0.65084 3 ; H33- C13- C14- H34
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
446 33 13 20 42 9 0.00 0.65084 3 ; H33- C13- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
447 34 14 16 38 9 0.00 0.65084 3 ; H34- C14- C16- H38
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
448 34 14 16 39 9 0.00 0.65084 3 ; H34- C14- C16- H39
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
449 35 15 20 42 9 0.00 0.65084 3 ; H35- C15- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
450 36 15 20 42 9 0.00 0.65084 3 ; H36- C15- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
451 37 15 20 42 9 0.00 0.65084 3 ; H37- C15- N20- H42
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
452 38 16 19 41 9 0.00 0.00000 0 ; H38- C16- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
453 39 16 19 41 9 0.00 0.00000 0 ; H39- C16- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
454
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
455 [ dihedrals ] ; impropers
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
456 ; treated as propers in GROMACS to use correct AMBER analytical function
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
457 ; i j k l func phase kd pn
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
458 1 7 2 24 4 180.00 4.60240 2 ; C1- C7- C2- H24
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
459 1 26 4 17 4 180.00 4.60240 2 ; C1- H26- C4- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
460 2 5 7 13 4 180.00 4.60240 2 ; C2- C5- C7- C13
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
461 3 6 8 22 4 180.00 4.60240 2 ; C3- C6- C8- CL22
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
462 6 9 18 40 4 180.00 4.60240 2 ; C6- C9- N18- H40
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
463 7 27 5 17 4 180.00 4.60240 2 ; C7- H27- C5- N17
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
464 8 9 3 25 4 180.00 4.60240 2 ; C8- C9- C3- H25
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
465 8 28 6 18 4 180.00 4.60240 2 ; C8- H28- C6- N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
466 9 19 10 21 4 180.00 43.93200 2 ; C9- N19- C10- O21
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
467 10 3 9 18 4 180.00 4.60240 2 ; C10- C3- C9- N18
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
468 10 16 19 41 4 180.00 4.60240 2 ; C10- C16- N19- H41
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
469 23 1 4 2 4 180.00 4.60240 2 ; H23- C1- C4- C2
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
470
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
471 [ system ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
472 cid1
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
473
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
474 [ molecules ]
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
475 ; Compound nmols
9faa4f4b8b76 "planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tree/master/tools/buildtools/topologyeditors commit ae026d4ea6fe2ebaa53611b86f9047941c7b899b"
chemteam
parents:
diff changeset
476 cid1 1