RDKit
Open-source cheminformatics and machine learning.
MACCS.h
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1 /*! \file MACCS.h
2 
3 */
4 #ifndef __RD_MACCSFPS_H__
5 #define __RD_MACCSFPS_H__
6 
7 class ExplicitBitVect;
8 namespace RDKit {
9 class ROMol;
10 namespace MACCSFingerprints {
11 const std::string maccsFingerprintVersion = "2.0.0";
12 
13 //! returns the MACCS keys fingerprint for a molecule
14 /*!
15  The result is a 167-bit vector. There are 166 public keys, but
16  to maintain consistency with other software packages they are
17  numbered from 1.
18 
19  \param mol: the molecule to be fingerprinted
20 
21  \return a pointer to the fingerprint. The client is
22  responsible for calling delete on this.
23 
24 */
26 }
27 }
28 
29 #endif
const std::string maccsFingerprintVersion
Definition: MACCS.h:11
ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:106
Includes a bunch of functionality for handling Atom and Bond queries.
Definition: Atom.h:29
a class for bit vectors that are densely occupied