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).

Parameters

• sources (list(schrodinger.application.vss.csvsmiles.CsvSmilesFile)) – List of sources (assumed to be valid).

• outname (str) – Destination file name.

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

Creates VSS “database” from the compounds in sources.

Parameters

• 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.