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

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

View source: R/376-extractDrugEstate.R

Description

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

Usage

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extractDrugEstate(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

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)

Nan Xiao <https://nanx.me>

See Also

extractDrugEstateComplete

Examples

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

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugEstate(mol)
head(fp)

Rcpi documentation built on Sept. 27, 2017, 2 a.m.