Commands
OpenFF Recharge provides a limited command line interface to its major features under the alias openff-recharge
:
openff-recharge --help
openff-recharge reconstruct --help
See the quick start guide for examples of using the CLI.
openff-recharge
The root CLI group for all openff-recharge
commands
openff-recharge [OPTIONS] COMMAND [ARGS]...
generate
Generate electrostatic property data for a set of SMILES.
openff-recharge generate [OPTIONS]
Options
- --smiles <smiles>
The path to a JSON file containing the set of SMILES patterns.
- Default
smiles.json
- --esp-settings <esp_settings>
The path to the JSON serialized ESP calculation settings.
- Default
esp-settings.json
- --conf-settings <conf_settings>
The path to the JSON serialized conformer generation settings.
- Default
conformer-settings.json
reconstruct
Compute the ESP from a set of wave-functions stored in a QCFractal instance.
openff-recharge reconstruct [OPTIONS]
Options
- --record-ids <record_ids_path>
The path to a JSON serialized list of the ids of the result records that contain the wave-functions to reconstruct the ESP / electric field from.