Rcpi (version 1.8.0)

extractDrugChiPath: Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7

Description

Calculate the Kier and Hall Chi Path Indices of Orders 0 to 7

Usage

extractDrugChiPath(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 16 columns, The order and names of the columns returned is:

• SP.0, SP.1, ..., SP.7 - Simple path, orders 0 to 7
• VP.0, VP.1, ..., VP.7 - Valence path, orders 0 to 7

Details

Evaluates chi path descriptors. This function 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 = extractDrugChiPath(mol)
head(dat)