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RDKit
Open-source cheminformatics and machine learning.
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Functions | |
ExplicitBitVect * | getFingerprintAsBitVect (const ROMol &mol) |
returns the MACCS keys fingerprint for a molecule More... | |
Variables | |
const std::string | maccsFingerprintVersion ="2.0.0" |
ExplicitBitVect* RDKit::MACCSFingerprints::getFingerprintAsBitVect | ( | const ROMol & | mol | ) |
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 |