RDKit
Open-source cheminformatics and machine learning.
MACCS.h
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1 /*! \file MACCS.h
2 
3 */
4 #include <RDGeneral/export.h>
5 #ifndef __RD_MACCSFPS_H__
6 #define __RD_MACCSFPS_H__
7 #include <string>
8 
9 class ExplicitBitVect;
10 namespace RDKit {
11 class ROMol;
12 namespace MACCSFingerprints {
13 const std::string maccsFingerprintVersion = "2.0.0";
14 
15 //! returns the MACCS keys fingerprint for a molecule
16 /*!
17  The result is a 167-bit vector. There are 166 public keys, but
18  to maintain consistency with other software packages they are
19  numbered from 1.
20 
21  \param mol: the molecule to be fingerprinted
22 
23  \return a pointer to the fingerprint. The client is
24  responsible for calling delete on this.
25 
26 */
28 }
29 }
30 
31 #endif
const std::string maccsFingerprintVersion
Definition: MACCS.h:13
Std stuff.
Definition: Atom.h:30
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
#define RDKIT_FINGERPRINTS_EXPORT
Definition: export.h:229
a class for bit vectors that are densely occupied