save_sdf_library#

maize.utilities.chem.chem.save_sdf_library(file: Path, mols: list[IsomerCollection], conformers: bool = False, split_strategy: Literal['schrodinger', 'inchi'] = 'inchi') → None[source]#

Saves a list of IsomerCollection instances to an SDF file. Will only write one Isomer and one conformer for each molecule.

Parameters:

  • file – Path to the output SDF file

  • smiles – List of IsomerCollection to write

  • conformers – Whether to write all conformers

  • split_strategy – How to determine which isomer belongs to which molecule, from special tags or the name. schrodinger expects a name like 1:0 (molecule:isomer), inchi expects an InChI key as a name, which can be split into molecule and isomer.