RDKit::MACCSFingerprints Namespace Reference

Functions
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *	getFingerprintAsBitVect (const ROMol &mol)
	returns the MACCS keys fingerprint for a molecule

Variables
const std::string	maccsFingerprintVersion = "2.0.0"

Function Documentation

getFingerprintAsBitVect()

RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * RDKit::MACCSFingerprints::getFingerprintAsBitVect

(

const ROMol &

mol

)

returns the MACCS keys fingerprint for a molecule

The result is a 167-bit vector. There are 166 public keys, but to maintain consistency with other software packages they are numbered from 1.

Parameters

mol	the molecule to be fingerprinted

Returns

a pointer to the fingerprint. The client is responsible for calling delete on this.

Variable Documentation

maccsFingerprintVersion

const std::string RDKit::MACCSFingerprints::maccsFingerprintVersion = "2.0.0"

Definition at line 13 of file MACCS.h.