Rcpi (version 1.8.0)

extractDrugStandardComplete: Calculate the Standard Molecular Fingerprints (in Complete Format)

Description

Calculate the Standard Molecular Fingerprints (in Complete Format)

Usage

extractDrugStandardComplete(molecules, depth = 6, size = 1024, silent = TRUE)

Arguments

molecules

Parsed molucule object.

depth

The search depth. Default is 6.

size

The length of the fingerprint bit string. Default is 1024.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Value

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Details

Calculate the standard molecular fingerprints. Considers paths of a given length. This is hashed fingerprints, with a default length of 1024.

See Also

extractDrugStandard

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugStandardComplete(mol)
dim(fp)