get_fingerprint {DeepPINCS} | R Documentation |
A molecular fingerprint is a way of encoding the structural features of a molecule. The most common type of fingerprint is a sequence of ones and zeros. Fingerprints are special kinds of descriptors that characterize a molecule and its properties as a binary bit vector that represents the presence or absence of particular substructure in the molecule. For such a fingerprint, the Chemistry Development Kit (CDK) is used as a cheminformatics tool.
get_fingerprint(smiles, ...)
smiles |
SMILES strings |
... |
arguments for "rcdk::get.fingerprint" but for molecule |
a fingerprint of a compound
Dongmin Jung
Balakin, K. V. (2009). Pharmaceutical data mining: approaches and applications for drug discovery. Wiley.
rcdk::get.fingerprint, rcdk::parse.smiles
get_fingerprint(example_cpi[1, 1])