rdkit.Chem.FragmentMatcher

Package rdkit :: Package Chem :: Module FragmentMatcher |
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# Module FragmentMatcher

source code

    exposes a class for matching fragments of molecules.

    The class exposes a simple API:

    If you want a matcher that hits C=O, you'd do:
    >>> p = FragmentMatcher()
    >>> p.Init('C=O')

    you can then match with:
    >>> mol = Chem.MolFromSmiles('CC(=O)O')
    >>> p.HasMatch(mol)
    1
    >>> p.HasMatch(Chem.MolFromSmiles('CC(C)C'))
    0

    information about the matches:
    >>> len(p.GetMatches(Chem.MolFromSmiles('CC=O')))
    1
    >>> len(p.GetMatches(Chem.MolFromSmiles('O=CC=O')))
    2

    or, you can add exclusion fragments (defined as smarts) with:
    >>> p.AddExclusion('c1ccccc1')

    now the matcher will not hit anything that has a benzene ring.
    >>> p.HasMatch(Chem.MolFromSmiles('CC=O'))
    1
    >>> p.HasMatch(Chem.MolFromSmiles('c1ccccc1CC=O'))
    0

Classes | [hide private]
| FragmentMatcher

Functions | [hide private]
_test() | source code

Variables | [hide private]
| __package__ = ``'``rdkit.Chem``'``

Imports: Chem