schrodinger.application.vss.csvsmiles module¶

class schrodinger.application.vss.csvsmiles.CsvSmilesFile(*, filename, smiles_col, cid_col, truth_col=None)[source]¶

Bases: object

SCHEMA = <voluptuous.Schema object>¶

__init__(*, filename, smiles_col, cid_col, truth_col=None)[source]¶

to_dict()[source]¶

validate()[source]¶

Returns: Validation success and error message.
Return type: (bool, str)

get_dict_reader(stack)[source]¶

Parameters: stack (contextlib.ExitStack) – Exit stack.

get_dict_writer(stack, fieldnames=None)[source]¶

Parameters

stack (contextlib.ExitStack) – Exit stack.
fieldnames (list(str) or NoneType) – CSV column names.

property input_files¶