annotate test-data/transfs.sdf @ 11:da0059ee548a draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:49:41 -0400
parents da03b00048b1
children
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da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
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da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
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48 > <Name> (1)
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49 NC(=NO)NCCc1ccc(S(N)(=O)=O)cc1
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da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
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51 > <RI> (1)
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55 /data/dnb02/galaxy_db/job_working_directory/007/399/7399639/working
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da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
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58 rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)
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da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
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60 > <Rbt.Library> (1)
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61 libRbt.so (2013.1, Build901 2013/11/27)
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64 /usr/local/tools/_conda/envs/__rdock@2013.1-0/share/rdock-2013.1-1/data/scripts/dock.prm
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67 receptor.prm
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69 > <SCORE> (1)
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81 > <SCORE.INTER.REPUL> (1)
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84 > <SCORE.INTER.ROT> (1)
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bgruening
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diff changeset
177 > <Cum_SuCOS_Score> (1)
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
178 3.7946511319966216
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
179
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
180 > <Cum_SuCOS_FeatureMap_Score> (1)
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
181 0.9189792141377946
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
182
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
183 > <Cum_SuCOS_Protrude_Score> (1)
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
184 6.6703230498554467
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
185
da03b00048b1 "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c4274133a07c323627e3ac5374502da9ecf669fe-dirty"
bgruening
parents:
diff changeset
186 $$$$