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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
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