load_sdf_library#

maize.utilities.chem.chem.load_sdf_library(file: Path, split_strategy: Literal['schrodinger', 'inchi', 'schrodinger-tag', 'none'] = 'inchi') → list[IsomerCollection][source]#

Loads an SDF library containing multiple molecules with potentially multiple isomers each, and creates an IsomerCollection for all of them.

Parameters:

  • file – Path to the SDF file

  • 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), schrodinger-tag expects a tag named s_lp_Variant, inchi expects an InChI key as a name, which can be split into molecule and isomer, and 'none' provides a separate IsomerCollection for each entry.

Returns:

Created molecules

Return type:

list[IsomerCollection]