RDMol2Graph

class stereomolgraph.rdmol2graph.RDMol2StereoMolGraph(stereo_complete: bool = False, use_atom_map_number: bool = False, lone_pair_stereo: bool = True, resonance: bool = True, _max_resonance_structures: int = 100, _radical_resonance_as_cation: bool = True, _min_trans_ring_size: int = 7) → None

Convert an RDKit rdkit.Chem.Mol to a StereoMolGraph.

All aromatic bonds are considered to be cis. Double bonds in rings are assumed to be cis for rings of size <= 7.

Parameters:

• stereo_complete (bool) – If True, attempt to infer complete stereo parities when possible. Defaults to False. (default: False)

• use_atom_map_number (bool) – Use RDKit atom map numbers as atom identifiers instead of RDKit atom indices. Defaults to False. (default: False)

• lone_pair_stereo (bool) – Include stereochemistry that depends on lone pairs (if present). Defaults to True. (default: True)

• resonance (bool) – Enumerate resonance structures and merge bond stereo information from them. Defaults to True. (default: True)