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