schrodinger.livedesign.standardize module

Standardization endpoints for LiveDesign.

Copyright Schrodinger, LLC. All rights reserved.

schrodinger.livedesign.standardize.split_fragments(mol: Mol)
Parameters:

mol – input molecule

Returns:

iterable containing each fragment mol

schrodinger.livedesign.standardize.split_mol_fragments(data: str, input_format: str) → list[str]

Splits a molecule into its disconnected fragments.

Parameters:

  • data – serialized molecule string (e.g. an SDF molblock)

  • input_format – format of the input data (e.g. “MDL_MOLV3000”, “AUTO_DETECT”)

Returns:

list of SDF molblock strings, one per fragment