Rcpi (version 1.8.0)

extractDrugVAdjMa: 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.

Value

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

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.

Examples

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