get_fingerprint {DeepPINCS} | R Documentation

## Molecular fingerprint of compounds from SMILES strings

### 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])

[Package DeepPINCS version 1.0.2 Index]