rdkit.Chem.rdMolInterchange module

Module containing functions for interchange of molecules. Note that this should be considered beta and that the format and API will very likely change in future releases.

class rdkit.Chem.rdMolInterchange.JSONParseParameters(self)

Bases: object

Parameters controlling the JSON parser

property parseConformers

parse conformers in the JSON

property parseProperties

parse molecular properties in the JSON

property setAromaticBonds

set bond types to aromatic for bonds flagged aromatic

property strictValenceCheck

be strict when checking atom valences

property useHCounts

use atomic H counts from the JSON. You may want to set this to False when parsing queries.

class rdkit.Chem.rdMolInterchange.JSONWriteParameters(self)

Bases: object

Parameters controlling the JSON writer

property useRDKitExtensions

use RDKit extensions to the commonchem format