extractDrugEstateComplete: Calculate the E-State Molecular Fingerprints (in Complete...

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Calculate the E-State Molecular Fingerprints (in Complete Format)

Description

Calculate the E-State Molecular Fingerprints (in Complete Format)

Usage

extractDrugEstateComplete(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

79 bit fingerprints corresponding to the E-State atom types described by Hall and Kier.

Value

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

See Also

extractDrugEstate

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugEstateComplete(mol)
dim(fp)

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.