RDKit
Open-source cheminformatics and machine learning.
RDKit::MACCSFingerprints Namespace Reference

Functions

ExplicitBitVectgetFingerprintAsBitVect (const ROMol &mol)
 returns the MACCS keys fingerprint for a molecule More...
 

Variables

const std::string maccsFingerprintVersion = "2.0.0"
 

Function Documentation

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
molthe molecule to be fingerprinted
Returns
a pointer to the fingerprint. The client is responsible for calling delete on this.

Variable Documentation

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

Definition at line 11 of file MACCS.h.