MACCS.h
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/*! \file MACCS.h
*/
#ifndef __RD_MACCSFPS_H__
#define __RD_MACCSFPS_H__
class ExplicitBitVect;
namespace RDKit {
class ROMol;
namespace MACCSFingerprints {
const std::string maccsFingerprintVersion="2.0.0";
//! 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.
\param mol: the molecule to be fingerprinted
\return a pointer to the fingerprint. The client is
responsible for calling delete on this.
*/
ExplicitBitVect *getFingerprintAsBitVect(const ROMol &mol);
}
}
#endif
RDKit::MACCSFingerprints::maccsFingerprintVersion
const std::string maccsFingerprintVersion
Definition: MACCS.h:11
RDKit::MACCSFingerprints::getFingerprintAsBitVect
ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:105
RDKit
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:28
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition: ExplicitBitVect.h:26