chemfp.rdkit\_toolkit module ======================================== .. automodule:: chemfp.rdkit_toolkit :members: :undoc-members: :show-inheritance: .. attribute:: name The string "rdkit". .. attribute:: software The string used in output file metadata to describe this version of RDKit. For example, "RDKit/2023.03.1". .. Auto-generated using from utils using: python fptype_docs_codegen.py rdkit --indent 4 --alias morgan=morgan2 .. attribute:: avalon The available version of the 'RDKit-Avalon' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitAvalonFingerprintType_v1` with the full type:: RDKit-Avalon/1 fpSize=512 isQuery=0 bitFlags=15761407 .. attribute:: maccs166 The available version of the 'RDKit-MACCS166' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitMACCSFingerprintType_v2` with the full type:: RDKit-MACCS166/2 .. attribute:: morgan An alias for :attr:`chemfp.rdkit_toolkit.morgan2`. .. attribute:: morgan1 The available version of the 'RDKit-Morgan radius=1' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitMorganFingerprintType_v1` with the full type:: RDKit-Morgan/1 radius=1 fpSize=2048 useFeatures=0 useChirality=0 useBondTypes=1 .. attribute:: morgan2 The available version of the 'RDKit-Morgan radius=2' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitMorganFingerprintType_v1` with the full type:: RDKit-Morgan/1 radius=2 fpSize=2048 useFeatures=0 useChirality=0 useBondTypes=1 .. attribute:: morgan3 The available version of the 'RDKit-Morgan radius=3' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitMorganFingerprintType_v1` with the full type:: RDKit-Morgan/1 radius=3 fpSize=2048 useFeatures=0 useChirality=0 useBondTypes=1 .. attribute:: morgan4 The available version of the 'RDKit-Morgan radius=4' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitMorganFingerprintType_v1` with the full type:: RDKit-Morgan/1 radius=4 fpSize=2048 useFeatures=0 useChirality=0 useBondTypes=1 .. attribute:: atom_pair The available version of the 'RDKit-AtomPair' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitAtomPairFingerprint_v2` with the full type:: RDKit-AtomPair/2 fpSize=2048 minLength=1 maxLength=30 .. attribute:: pattern The available version of the 'RDKit-Pattern' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitPatternFingerprint_v4` with the full type:: RDKit-Pattern/4 fpSize=2048 .. attribute:: rdk The available version of the 'RDKit-Fingerprint' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitFingerprintType_v2` with the full type:: RDKit-Fingerprint/2 minPath=1 maxPath=7 fpSize=2048 nBitsPerHash=2 useHs=1 .. attribute:: secfp The available version of the 'RDKit-SECFP' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitSECFPFingerprintType_v1` with the full type:: RDKit-SECFP/1 fpSize=2048 radius=3 rings=1 isomeric=0 kekulize=0 min_radius=1 .. attribute:: torsion The available version of the 'RDKit-Torsion' fingerprint type, for example, an instance of :class:`chemfp.rdkit_types.RDKitTorsionFingerprintType_v3` with the full type:: RDKit-Torsion/3 fpSize=2048 targetSize=4