Rcpi (version 1.8.0)

extractDrugPetitjeanNumber: Descriptor that Calculates the Petitjean Number of a Molecule

Description

Descriptor that Calculates the Petitjean Number of a Molecule

Usage

extractDrugPetitjeanNumber(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 PetitjeanNumber.

Details

This descriptor calculates the Petitjean number of a molecule. According to the Petitjean definition, the eccentricity of a vertex corresponds to the distance from that vertex to the most remote vertex in the graph.

The distance is obtained from the distance matrix as the count of edges between the two vertices. If r(i) is the largest matrix entry in row i of the distance matrix D, then the radius is defined as the smallest of the r(i). The graph diameter D is defined as the largest vertex eccentricity in the graph. (http://www.edusoft-lc.com/molconn/manuals/400/chaptwo.html)

Examples

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