RDKit: RDKit::MACCSFingerprints Namespace Reference

| RDKit Open-source cheminformatics and machine learning.

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Functions | Variables
RDKit::MACCSFingerprints Namespace Reference

## Functions
RDKIT_FINGERPRINTS_EXPORT ExplicitBitVect * | getFingerprintAsBitVect (const ROMol &mol)
| returns the MACCS keys fingerprint for a molecule

## Variables
const std::string | maccsFingerprintVersion = "2.0.0"

## Function Documentation

## ◆ getFingerprintAsBitVect()

RDKIT_FINGERPRINTS_EXPORT 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.

Parameters

  mol | the molecule to be fingerprinted

Returns
  a pointer to the fingerprint. The client is responsible for calling delete on this.

References RDKIT_FINGERPRINTS_EXPORT.

## Variable Documentation

## ◆ maccsFingerprintVersion

const std::string RDKit::MACCSFingerprints::maccsFingerprintVersion = "2.0.0"

Definition at line 13 of file MACCS.h.