get_fingerprint: Molecular fingerprint of compounds from SMILES strings

In dongminjung/DeepPINCS: Protein Interactions and Networks with Compounds based on Sequences using Deep Learning

Description

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.

Usage

get_fingerprint(smiles, ...)

Arguments

smiles	SMILES strings
...	arguments for "rcdk::get.fingerprint" but for molecule

Value

a fingerprint of a compound

Author(s)

Dongmin Jung

References

Balakin, K. V. (2009). Pharmaceutical data mining: approaches and applications for drug discovery. Wiley.

See Also

rcdk::get.fingerprint, rcdk::parse.smiles

Examples

get_fingerprint(example_cpi[1, 1])

dongminjung/DeepPINCS documentation built on Dec. 20, 2021, 12:13 a.m.