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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: >>> from rdkit import Chem >>> from rdkit.Chem import Recap >>> m = Chem.MolFromSmiles('C1CC1Oc1ccccc1-c1ncc(OC)cc1') >>> res = Recap.RecapDecompose(m) >>> res <...Chem.Recap.RecapHierarchyNode object at ...> >>> sorted(res.children.keys()) ['[*]C1CC1', '[*]c1ccc(OC)cn1', '[*]c1ccccc1-c1...cc(OC)c...1', '[*]c1ccccc1OC1CC1'] >>> sorted(res.GetAllChildren().keys()) ['[*]C1CC1', '[*]c1ccc(OC)cn1', '[*]c1ccccc1-c1...cc(OC)c...1', '[*]c1ccccc1OC1CC1', '[*]c1ccccc1[*]'] To get the standard set of RECAP results, use GetLeaves(): >>> leaves=res.GetLeaves() >>> sorted(leaves.keys()) ['[*]C1CC1', '[*]c1ccc(OC)cn1', '[*]c1ccccc1[*]'] >>> leaf = leaves['[*]C1CC1'] >>> leaf.mol <...Chem.rdchem.Mol object at ...>
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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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