Module Recap

source code

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 ...>

Imports: sys, weakref, Chem, Reactions, iterkeys, iteritems, next