RDKit: MACCS.h Source File

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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
9class ExplicitBitVect;
10namespace RDKit {
11class 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*/
27 RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect *getFingerprintAsBitVect(
28 const ROMol &mol);
29} // namespace MACCSFingerprints
30} // namespace RDKit
31
32#endif
ExplicitBitVect
a class for bit vectors that are densely occupied
Definition ExplicitBitVect.h:29
RDKit::ROMol
Definition ROMol.h:199
export.h
RDKIT_FINGERPRINTS_EXPORT
#define RDKIT_FINGERPRINTS_EXPORT
Definition export.h:193
RDKit::MACCSFingerprints
Definition MACCS.h:12
RDKit::MACCSFingerprints::getFingerprintAsBitVect
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * getFingerprintAsBitVect(const ROMol &mol)
returns the MACCS keys fingerprint for a molecule
RDKit::MACCSFingerprints::maccsFingerprintVersion
const std::string maccsFingerprintVersion
Definition MACCS.h:13
RDKit
Std stuff.
Definition Abbreviations.h:19