rdkit.Chem.EnumerateHeterocycles module

rdkit.Chem.EnumerateHeterocycles.EnumerateHeterocycles(inputmol, depth=None)

Enumerate possible relevant heterocycles on the given input molecule.

>>> from rdkit.Chem.EnumerateHeterocycles import EnumerateHeterocycles
>>> from rdkit import Chem
>>> for smi in sorted(Chem.MolToSmiles(m) for m in EnumerateHeterocycles(Chem.MolFromSmiles('c1ccccc1'))):
...     print(smi)
c1ccccc1
c1ccncc1
c1ccnnc1
c1cnccn1
c1cncnc1
c1cnncn1
c1cnnnc1
c1ncncn1

The algorithm works by mutating only one atom at a time. The depth parameter can be used to control the level of this recursion. For example, only enumerating aromatic rings that are one atom different:

>>> for smi in sorted(Chem.MolToSmiles(m) for m in EnumerateHeterocycles(Chem.MolFromSmiles('n1ccccc1'), depth=1)):
...     print(smi)
c1ccccc1
c1ccnnc1
c1cnccn1
c1cncnc1

rdkit.Chem.EnumerateHeterocycles.GetHeterocycleReactionSmarts()

Return a list of the individual patterns for mutating individual atoms in aromatic rings to generate a new aromatic ring. The elements are collections.namedtuple objects with the following fields:

SMARTS - the left side of the reaction SMARTS pattern, matches the atom to mutate CONVERT_FROM - the element type being converted: c, n, o, s CONVERT_TO - the right side of the reaction SMARTS pattern, there can be multiple destination types separated with a comma, these should map to multiple actual reaction objects EXAMPLE - an example aromatic ring system that SMARTS should match against, used in test cases NEGATIVE_EXAMPLE - an example aromatic ring system that SMART should NOT match against, used in test cases DESCRIPTION - a human readable description of the SMARTS pattern matching

rdkit.Chem.EnumerateHeterocycles.GetHeterocycleReactions()

Return RDKit ChemicalReaction objects of the reaction SMARTS returned from GetHeterocyleReactionSmarts.