feos.joback.Joback.from_smiles¶
- static Joback.from_smiles(identifier, smarts_records, segment_records, binary_segment_records=None)¶
Creates parameters from SMILES and segment records.
Requires an installation of rdkit.
- Parameters:
identifier ([str | Identifier]) – A list of SMILES codes or [Identifier] objects.
smarts_records ([SmartsRecord]) – A list of records containing the SMARTS codes used to fragment the molecule.
segment_records ([SegmentRecord]) – A list of records containing the parameters of all individual segments.
binary_segment_records ([BinarySegmentRecord], optional) – A list of binary segment-segment parameters.