schrodinger.application.vss.csvsmiles module

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

Bases: object

SCHEMA = <voluptuous.Schema object>

__init__(*, filename, smiles_col, cid_col, truth_col=None)

Initialize self. See help(type(self)) for accurate signature.

to_dict()

validate()

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

get_dict_reader(stack)

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

get_dict_writer(stack, fieldnames=None)

Parameters:

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

input_files