extrDrugMACCS: Calculate the MACCS Molecular Fingerprints (in Compact...

Description Usage Arguments Details Value Author(s) See Also Examples

View source: R/475-extractDrugMACCS.R

Description

Calculate the MACCS Molecular Fingerprints (in Compact Format)

Usage

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extrDrugMACCS(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Details

The popular 166 bit MACCS keys described by MDL.

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.

Author(s)

Min-feng Zhu <wind2zhu@163.com>, Nan Xiao <http://r2s.name>

See Also

extrDrugMACCSComplete

Examples

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

BioMedR documentation built on Nov. 17, 2017, 10:08 a.m.