extractDrugShortestPathComplete: Calculate the Shortest Path Molecular Fingerprints (in...

In Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

Details

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

Value

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

Author(s)

Nan Xiao <https://nanx.me>

See Also

extractDrugShortestPath

Examples

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

mol = readMolFromSmi(smi, type = 'mol')
fp  = extractDrugShortestPathComplete(mol)
dim(fp)

Rcpi documentation built on Nov. 8, 2020, 8:23 p.m.