Rcpi (version 1.8.0)

extractDrugEstate: Calculate the E-State Molecular Fingerprints (in Compact Format)

Description

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

Usage

extractDrugEstate(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Value

A list, each component represents one of the molecules, each element in the component represents the index of which element in the fingerprint is 1. Each component's name is the length of the fingerprints.

Details

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

See Also

extractDrugEstateComplete

Examples

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