atomlite.Entry

class atomlite.Entry(key, molecule, properties=<factory>)[source]

A database entry.

Parameters:

  • key (str) – Key used to uniquely identify the molecule.

  • molecule (Molecule) – The molecule in JSON format.

  • properties (dict[str, Json]) – User-defined molecular properties.

Attributes

key

Key used to uniquely identify the molecule.

molecule

The molecule in JSON format.

properties

User-defined molecular properties.

Methods

from_rdkit

Create an Entry from an rdkit molecule.
static from_rdkit(key, molecule, properties=None)[source]

Create an Entry from an rdkit molecule.

Parameters:

  • key (str) – The key used to uniquely identify the molecule in the database.

  • molecule (Mol) – The molecule.

  • properties (dict[str, Json]) – Properties of the molecule as a JSON dictionary.

Returns:

The entry.

Return type:

Entry

key: str

Key used to uniquely identify the molecule.

molecule: Molecule

The molecule in JSON format.

properties: dict[str, Json]

User-defined molecular properties.