tqchem.__main__

Functions

parse_commandline(→ argparse.Namespace)	Parse arguments and provide program description
generation_parser(→ None)
ttconf_parser(→ None)
smiles_to_filename(→ str)	Replace smile string characters with - or _
molecular_systems(→ list[tqchem.molgraph.MolecularSystem])	Create Molecular Systems from the arguments (Smiles and files)
conformer_optimizer(...)	Create optimizer from commandline arguments
write_results(→ None)	Write output files from the TTconf run
run_conformer_search(arguments)	Run conformer search from commandline arguments
generate_conformers(arguments)	Generate conformers from smiles string or xyz file
main(→ None)	Parse arguments and run the function set for the parser

Module Contents

tqchem.__main__.parse_commandline(provided_arguments: list[str] = None) → argparse.Namespace

Parse arguments and provide program description

Parameters:

provided_arguments (list[str], default=None) – If no arguments are provided sys.argv is used. Used for testing.

tqchem.__main__.generation_parser(subparsers) → None

tqchem.__main__.ttconf_parser(subparsers) → None

tqchem.__main__.smiles_to_filename(smiles: str) → str

Replace smile string characters with - or _

tqchem.__main__.molecular_systems(arguments: argparse.Namespace) → list[tqchem.molgraph.MolecularSystem]

Create Molecular Systems from the arguments (Smiles and files)

tqchem.__main__.conformer_optimizer(arguments: argparse.Namespace) → tqchem.ttconf.conformer_results.ConformerResults

Create optimizer from commandline arguments

tqchem.__main__.write_results(results: tqchem.ttconf.conformer_results.ConformerResults, arguments: argparse.Namespace) → None

Write output files from the TTconf run

tqchem.__main__.run_conformer_search(arguments: argparse.Namespace)

Run conformer search from commandline arguments

tqchem.__main__.generate_conformers(arguments: argparse.Namespace)

Generate conformers from smiles string or xyz file

tqchem.__main__.main() → None

Parse arguments and run the function set for the parser