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30 lines
643 B
C++
30 lines
643 B
C++
/*! \file MACCS.h
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*/
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#ifndef __RD_MACCSFPS_H__
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#define __RD_MACCSFPS_H__
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class ExplicitBitVect;
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namespace RDKit {
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class ROMol;
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namespace MACCSFingerprints {
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const std::string maccsFingerprintVersion = "2.0.0";
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//! returns the MACCS keys fingerprint for a molecule
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/*!
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The result is a 167-bit vector. There are 166 public keys, but
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to maintain consistency with other software packages they are
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numbered from 1.
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\param mol: the molecule to be fingerprinted
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\return a pointer to the fingerprint. The client is
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responsible for calling delete on this.
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*/
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ExplicitBitVect *getFingerprintAsBitVect(const ROMol &mol);
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}
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}
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#endif
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