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