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

--minimize, --no-minimize

Whether to energy minimize the conformer prior to computing the ESP / EF.

Default

True

--n-procs <n_processors>

The number of processes to compute the ESP across.

Default

1

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.

--grid-settings <grid_settings_path>

The path to the JSON serialized settings which define the grid to reconstruct the ESP / electric field on.

--n-procs <n_processors>

The number of processes to compute the ESP across.

Default

1