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Implementation of the RECAP algorithm from Lewell et al. JCICS *38* 511-522 (1998) The published algorithm is implemented more or less without modification. The results are returned as a hierarchy of nodes instead of just as a set of fragments. The hope is that this will allow a bit more flexibility in working with the results. For example: >>> m = Chem.MolFromSmiles('C1CC1Oc1ccccc1-c1ncc(OC)cc1') >>> res = Recap.RecapDecompose(m) >>> res <Chem.Recap.RecapHierarchyNode object at 0x00CDB5D0> >>> res.children.keys() ['[*]C1CC1', '[*]c1ccccc1-c1ncc(OC)cc1', '[*]c1ccc(OC)cn1', '[*]c1ccccc1OC1CC1'] >>> res.GetAllChildren().keys() ['[*]c1ccccc1[*]', '[*]C1CC1', '[*]c1ccccc1-c1ncc(OC)cc1', '[*]c1ccc(OC)cn1', '[*]c1ccccc1OC1CC1'] To get the standard set of RECAP results, use GetLeaves(): >>> leaves=res.GetLeaves() >>> leaves.keys() ['[*]c1ccccc1[*]', '[*]c1ccc(OC)cn1', '[*]C1CC1'] >>> leaf = leaves['[*]C1CC1'] >>> leaf.mol <Chem.rdchem.Mol object at 0x00CBE0F0>
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RecapHierarchyNode This class is used to hold the Recap hiearchy... |
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reactionDefs = "[#7;+0;D2,D3:1]!@C(!@=O)!@[#7;+0;D2,D3:2]>>[*]
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reactions = tuple([Reactions.ReactionFromSmarts(x) for x in re
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Imports: sys, weakref, Chem, Reactions, iterkeys, iteritems, next
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reactionDefs
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reactions
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