OpenFF Recharge documentation

openff-recharge

DBMoleculeRecord

class openff.recharge.esp.storage.db.DBMoleculeRecord(**kwargs)

Bases: Base

Attributes

conformers
metadata
registry
smiles

Methods

__init__(**kwargs)

A simple constructor that allows initialization from kwargs.

__init__(**kwargs)

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

smiles

conformers