Rcpi (version 1.8.0)

extractDrugChiCluster: Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6

Description

Evaluates the Kier and Hall Chi cluster indices of orders 3, 4, 5 and 6

Usage

extractDrugChiCluster(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 8 columns, the order and names of the columns returned is:

• SC.3 - Simple cluster, order 3
• SC.4 - Simple cluster, order 4
• SC.5 - Simple cluster, order 5
• SC.6 - Simple cluster, order 6
• VC.3 - Valence cluster, order 3
• VC.4 - Valence cluster, order 4
• VC.5 - Valence cluster, order 5
• VC.6 - Valence cluster, order 6

Details

Evaluates chi cluster descriptors. 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 = extractDrugChiCluster(mol)
head(dat)