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)¶
- 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¶