Rcpi (version 1.8.0)

extractDrugGraphComplete: Calculate the Graph Molecular Fingerprints (in Complete Format)

Description

Calculate the Graph Molecular Fingerprints (in Complete Format)

Usage

extractDrugGraphComplete(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

An integer vector or a matrix. Each row represents one molecule, the columns represent the fingerprints.

Details

Calculate the graph molecular fingerprints. Similar to the standard type by simply considers connectivity. This is hashed fingerprints, with a default length of 1024.

See Also

extractDrugGraph

Examples

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