OpenFF Recharge provides a limited command line interface to its major features under the alias
openff-recharge --help openff-recharge reconstruct --help
See the quick start guide for examples of using the CLI.
The root CLI group for all
openff-recharge [OPTIONS] COMMAND [ARGS]...
Generate electrostatic property data for a set of SMILES.
openff-recharge generate [OPTIONS]
- --smiles <smiles>
The path to a JSON file containing the set of SMILES patterns.
- --esp-settings <esp_settings>
The path to the JSON serialized ESP calculation settings.
- --conf-settings <conf_settings>
The path to the JSON serialized conformer generation settings.
- --minimize, --no-minimize
Whether to energy minimize the conformer prior to computing the ESP / EF.
Compute the ESP from a set of wave-functions stored in a QCFractal instance.
openff-recharge reconstruct [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.
- --grid-settings <grid_settings_path>
The path to the JSON serialized settings which define the grid to reconstruct the ESP / electric field on.