Rcpi (version 1.8.0)

extractDrugShortestPathComplete: Calculate the Shortest Path Molecular Fingerprints (in Complete Format)

Description

Calculate the Shortest Path Molecular Fingerprints (in Complete Format)

Usage

extractDrugShortestPathComplete(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 fingerprint based on the shortest paths between pairs of atoms and takes into account ring systems, charges etc.

See Also

extractDrugShortestPath

Examples

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