Rcpi (version 1.8.0)

extractDrugHybridization: Calculate the Hybridization Molecular Fingerprints (in Compact Format)

Description

Calculate the Hybridization Molecular Fingerprints (in Compact Format)

Usage

extractDrugHybridization(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.

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.

Details

Calculate the hybridization molecular fingerprints. Similar to the standard type, but only consider hybridization state. This is hashed fingerprints, with a default length of 1024.

See Also

extractDrugHybridizationComplete

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugHybridization(mol)
head(fp)