Rcpi (version 1.8.0)

extractDrugChiPathCluster: Calculate the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6

Description

Calculate the Kier and Hall Chi Path Cluster Indices of Orders 4, 5 and 6

Usage

extractDrugChiPathCluster(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 6 columns named SPC.4, SPC.5, SPC.6, VPC.4, VPC.5, VPC.6:

• SPC.4 - Simple path cluster, order 4
• SPC.5 - Simple path cluster, order 5
• SPC.6 - Simple path cluster, order 6
• VPC.4 - Valence path cluster, order 4
• VPC.5 - Valence path cluster, order 5
• VPC.6 - Valence path cluster, order 6

Details

Evaluates chi path cluster descriptors. The code currently evluates the simple and valence chi chain descriptors of orders 4, 5 and 6. It utilizes the graph isomorphism code of the CDK to find fragments matching SMILES strings representing the fragments corresponding to each type of chain.

Examples

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