extrDrugExtended: Calculate the Extended Molecular Fingerprints (in Compact...

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

Description

Calculate the Extended Molecular Fingerprints (in Compact Format)

Usage

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extrDrugExtended(molecules, depth = 6, size = 1024, silent = TRUE)

Arguments

molecules

Parsed molucule object.

depth

The search depth. Default is 6.

size

The length of the fingerprint bit string. Default is 1024.

silent

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

Details

Calculate the extended molecular fingerprints. Considers paths of a given length, similar to the standard type, but takes rings and atomic properties into account into account. This is hashed fingerprints, with a default length of 1024.

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

extrDrugExtendedComplete

Examples

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

BioMedR documentation built on July 5, 2019, 9:03 a.m.