extractDrugPubChem: Calculate the PubChem Molecular Fingerprints (in Compact Format)

Description

Calculate the PubChem Molecular Fingerprints (in Compact Format)

Usage

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extractDrugPubChem(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Details

Calculate the 881 bit fingerprints defined by PubChem.

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 <http://nanx.me>

See Also

extractDrugPubChemComplete

Examples

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

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

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

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