rdkit.Chem.rdMolHash module

Module containing functions to generate hashes for molecules

class rdkit.Chem.rdMolHash.HashFunction(*values)

Bases: Enum

AnonymousGraph = 1

ArthorSubstructureOrder = 17

AtomBondCounts = 7

CanonicalSmiles = 3

DegreeVector = 8

ElementGraph = 2

ExtendedMurcko = 5

HetAtomProtomer = 11

HetAtomProtomerv2 = 19

HetAtomTautomer = 10

HetAtomTautomerv2 = 18

Mesomer = 9

MolFormula = 6

MurckoScaffold = 4

NetCharge = 14

RedoxPair = 12

Regioisomer = 13

SmallWorldIndexBR = 15

SmallWorldIndexBRL = 16