rdkit.Chem.MolKey.InchiInfo module — The RDKit 2016.09.1 documentation

# rdkit.Chem.MolKey.InchiInfo module

class `rdkit.Chem.MolKey.InchiInfo.` `InchiInfo`(inchi_str)

  Bases: `object`

  `get_mobile_h`()

    retrieve mobile H (tautomer) information return a 2-item tuple containing 1) Number of mobile hydrogen groups detected. If 0, next item = ‘’ 2) List of groups

  `get_sp3_stereo`()

    retrieve sp3 stereo information return a 4-item tuple containing 1) Number of stereocenters detected. If 0, the remaining items of the tuple = None 2) Number of undefined stereocenters. Must be smaller or equal to above 3) True if the molecule is a meso form (with chiral centers and a plane of symmetry) 4) Comma-separated list of internal atom numbers with sp3 stereochemistry