/usr/include/rdkit/GraphMol/Fingerprints/MACCS.h is in librdkit-dev 201603.5-2.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 | /*! \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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