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annotate test-data/rdock/1sj0_rdock.prm @ 2:16673005d799 draft

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planemo upload
author marpiech
date Mon, 29 Aug 2016 06:36:48 -0400
parents bc03dbb6eb37
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1 RBT_PARAMETER_FILE_V1.00
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2 TITLE 1sj0_ASTEX
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3
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4 RECEPTOR_FILE 1sj0_rdock.mol2
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5 RECEPTOR_FLEX 3.0
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6
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7 ##################################################################
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8 ### CAVITY DEFINITION: REFERENCE LIGAND METHOD
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9 ##################################################################
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10 SECTION MAPPER
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11 SITE_MAPPER RbtLigandSiteMapper
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12 REF_MOL 1sj0_ligand.sd
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13 RADIUS 6.0
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14 SMALL_SPHERE 1.0
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15 MIN_VOLUME 100
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16 MAX_CAVITIES 1
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17 VOL_INCR 0.0
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18 GRIDSTEP 0.5
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19 END_SECTION
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20
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21 ################################################################
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22 # CAVITY DEFINITION: TWO SPHERES METHOD
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23 ################################################################
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24 #SECTION MAPPER
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25 # SITE_MAPPER RbtSphereSiteMapper
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26 ##HETATM 2815 O HOH 756 37.266 -20.992 -4.910 0.90 24.86 1CSE2940
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27 # CENTER (7.185,8.250,22.649)
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28 # RADIUS 15.0
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29 # SMALL_SPHERE 1.5
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30 # LARGE_SPHERE 6.0
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31 # MAX_CAVITIES 1
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32 #END_SECTION
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33
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34 #################################
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35 #CAVITY RESTRAINT PENALTY
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36 #################################
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37 SECTION CAVITY
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38 SCORING_FUNCTION RbtCavityGridSF
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39 WEIGHT 1.0
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40 END_SECTION
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41
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42 #################################
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43 ## PHARMACOPHORIC RESTRAINTS
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44 #################################
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45 #SECTION PHARMA
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46 # SCORING_FUNCTION RbtPharmaSF
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47 # WEIGHT 1.0
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48 # CONSTRAINTS_FILE pharma_cdk2.const
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49 # OPTIONAL_FILE optional.const
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50 # NOPT 3
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51 # WRITE_ERRORS TRUE
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52 #END_SECTION
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53