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.

property input_files