RDKit: MACCS.h Source File

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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 */
25 ExplicitBitVect *getFingerprintAsBitVect(const ROMol &mol);
26 }
27 }
28
29 #endif
RDKit::MACCSFingerprints::maccsFingerprintVersion
const std::string maccsFingerprintVersion
Definition: MACCS.h:11
RDKit::MACCSFingerprints::getFingerprintAsBitVect
ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
RDKit::ROMol
ROMol is a molecule class that is intended to have a fixed topology.
Definition: ROMol.h:103
RDKit
Std stuff.
Definition: Atom.h:29
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition: ExplicitBitVect.h:28