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MACCS.h
Go to the documentation of this file.
/*! \file MACCS.h
*/
#include <RDGeneral/export.h>
#ifndef __RD_MACCSFPS_H__
#define __RD_MACCSFPS_H__
#include <string>
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.
*/
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *getFingerprintAsBitVect(
const ROMol &mol);
} // namespace MACCSFingerprints
} // namespace RDKit
#endif
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition ExplicitBitVect.h:29
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_FINGERPRINTS_EXPORT
#define RDKIT_FINGERPRINTS_EXPORT
Definition export.h:177
RDKit::MACCSFingerprints::getFingerprintAsBitVect
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
RDKit::MACCSFingerprints::maccsFingerprintVersion
const std::string maccsFingerprintVersion
Definition MACCS.h:13
RDKit
Std stuff.
Definition Abbreviations.h:19