schrodinger.application.vss.pilot module

schrodinger.application.vss.pilot.extract_smiles_and_cids(sources, outname)

Writes out SMILES and CID data from sources into outname (CSV).

schrodinger.application.vss.pilot.make_database(name, sources, shape_type=None, host=None)

Creates VSS “database” from the compounds in sources.

  • name (str) – Database name.

  • sources (iterable over csvsmiles.CsvSmilesFile) – Iterable over source files (CSV).

  • shape_type (str or NoneType) – Type of the shape data to generate.

  • host (str or NoneType) – Execution host.