4 #ifndef __RD_MACCSFPS_H__ 5 #define __RD_MACCSFPS_H__ 10 namespace MACCSFingerprints {
const std::string maccsFingerprintVersion
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.
Includes a bunch of functionality for handling Atom and Bond queries.
a class for bit vectors that are densely occupied