extractDrugVAdjMa: Descriptor that Calculates the Vertex Adjacency Information...

In road2stat/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

Descriptor that Calculates the Vertex Adjacency Information of A Molecule

Description

Descriptor that Calculates the Vertex Adjacency Information of A Molecule

Usage

extractDrugVAdjMa(molecules, silent = TRUE)

Arguments

molecules	Parsed molucule object.
silent	Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Vertex adjacency information (magnitude): 1 + \log_2^m where m is the number of heavy-heavy bonds. If m is zero, then 0 is returned.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named VAdjMat.

Examples

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

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugVAdjMa(mol)
head(dat)

road2stat/Rcpi documentation built on Sept. 17, 2024, 9:44 p.m.