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

In wind22zhu/BioMedR: Generating Various Molecular Representations for Chemicals, Proteins, DNAs, RNAs and Their Interactions

Description

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

Usage

extrDrugEstateComplete(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.

Author(s)

Min-feng Zhu <[e-mail]>, Nan Xiao <http://r2s.name>

See Also

extrDrugEstate

Examples

smi = system.file('vignettedata/test.smi', package = 'BioMedR')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extrDrugEstateComplete(mol)
dim(fp)

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.