StructureMeta

Overview

class modifinder.StructureMeta(num_aromatic_rings: int, num_atoms: int, num_bonds: int, num_rings: int, class_types: list, superclasses: list, pathways: list, isglycoside: bool, smiles: str | None = None)[source]

Class to store metadata about a molecule.

num_aromatic_rings

Number of aromatic rings in the molecule.

Type:: int

num_atoms

Number of atoms in the molecule.

Type:: int

num_bonds

Number of bonds in the molecule.

Type:: int

num_rings

Number of rings in the molecule.

Type:: int

class_results

List of classes from the np_classifier

Type:: list

superclass

List of superclasses from the np_classifier

Type:: list

pathway

List of pathways from the np_classifier

Type:: list

isglycoside

True if the molecule is a glycoside.

Type:: bool

smiles

SMILES representation of the molecule.

Type:: str

classmethod from_structure(structure)[source]

Create a StructureMeta object from an RDKit molecule.

Parameters:: structure (RDKit molecule) – RDKit molecule object.
Returns:: StructureMeta object with metadata about the molecule.
Return type:: StructureMeta