schrodinger.application.vss.pilot module¶
-
schrodinger.application.vss.pilot.
extract_smiles_and_cids
(sources, outname)[source]¶ Writes out SMILES and CID data from
sources
intooutname
(CSV).- Parameters
sources (list(schrodinger.application.vss.csvsmiles.CsvSmilesFile)) – List of sources (assumed to be valid).
outname (str) – Destination file name.
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schrodinger.application.vss.pilot.
make_database
(name, sources, shape_type=None, host=None)[source]¶ 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.