Rcpi (version 1.8.0)

extractDrugChiChain: Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7

Description

Calculate the Kier and Hall Chi Chain Indices of Orders 3, 4, 5, 6 and 7

Usage

extractDrugChiChain(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 10 columns, in the following order:

• SCH.3 - Simple chain, order 3
• SCH.4 - Simple chain, order 4
• SCH.5 - Simple chain, order 5
• SCH.6 - Simple chain, order 6
• SCH.7 - Simple chain, order 7
• VCH.3 - Valence chain, order 3
• VCH.4 - Valence chain, order 4
• VCH.5 - Valence chain, order 5
• VCH.6 - Valence chain, order 6
• VCH.7 - Valence chain, order 7

Details

Evaluates chi chain descriptors. The code currently evluates the simple and valence chi chain descriptors of orders 3, 4, 5, 6 and 7. 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 = extractDrugChiChain(mol)
head(dat)