Open-source cheminformatics and machine learning.
|ExplicitBitVect *||getFingerprintAsBitVect (const ROMol &mol)|
|returns the MACCS keys fingerprint for a molecule More...|
|const std::string||maccsFingerprintVersion = "2.0.0"|
returns the MACCS keys fingerprint for a molecule
The result is a 167-bit vector. There are 166 public keys, but to maintain consistency with other software packages they are numbered from 1.
|mol||the molecule to be fingerprinted|