MoleculeESPStore

class openff.recharge.esp.storage.MoleculeESPStore(database_path: str = 'esp-store.sqlite')[source]

Bases: object

A class used to store the electrostatic potentials and the grid on which they were evaluated for multiple molecules in multiple conformers, as well as to retrieve and query this stored data.

This class currently can only store the data in a SQLite data base.

Attributes

db_version

general_provenance

software_provenance

Methods

__init__([database_path])

Parameters

database_path -- The path to the SQLite database to store to and retrieve data from.

list()

Lists the molecules which exist in and may be retrieved from the store.

retrieve([smiles, basis, method, ...])

Retrieve records stored in this data store, optionally according to a set of filters.

set_provenance(general_provenance, ...)

Set the stores provenance information.

store(*records)

Store the electrostatic potentials calculated for a given molecule in the data store.
__init__(database_path: str = 'esp-store.sqlite')[source]
Parameters

database_path – The path to the SQLite database to store to and retrieve data from.

list() → List[str][source]

Lists the molecules which exist in and may be retrieved from the store.

retrieve(smiles: Optional[str] = None, basis: Optional[str] = None, method: Optional[str] = None, implicit_solvent: Optional[bool] = None) → List[MoleculeESPRecord][source]

Retrieve records stored in this data store, optionally according to a set of filters.

set_provenance(general_provenance: Dict[str, str], software_provenance: Dict[str, str])[source]

Set the stores provenance information.

Parameters

  • general_provenance – A dictionary storing provenance about the store such as the author, which QCArchive data set it was generated from, when it was generated etc.

  • software_provenance – A dictionary storing the provenance of the software and packages used to generate the data in the store.

store(*records: MoleculeESPRecord)[source]

Store the electrostatic potentials calculated for a given molecule in the data store.

Parameters

records – The records to store.

Return type

The records as they appear in the store.

property db_version: int
property general_provenance: Dict[str, str]
property software_provenance: Dict[str, str]
set_provenance(general_provenance: Dict[str, str], software_provenance: Dict[str, str])[source]

Set the stores provenance information.

Parameters

  • general_provenance – A dictionary storing provenance about the store such as the author, which QCArchive data set it was generated from, when it was generated etc.

  • software_provenance – A dictionary storing the provenance of the software and packages used to generate the data in the store.

store(*records: MoleculeESPRecord)[source]

Store the electrostatic potentials calculated for a given molecule in the data store.

Parameters

records – The records to store.

Return type

The records as they appear in the store.

retrieve(smiles: Optional[str] = None, basis: Optional[str] = None, method: Optional[str] = None, implicit_solvent: Optional[bool] = None) → List[MoleculeESPRecord][source]

Retrieve records stored in this data store, optionally according to a set of filters.

list() → List[str][source]

Lists the molecules which exist in and may be retrieved from the store.