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

In nanxstats/Rcpi: Molecular Informatics Toolkit for Compound-Protein Interaction in Drug Discovery

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.

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.

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

Note

These descriptors are calculated using graph isomorphism to identify the various fragments. As a result calculations may be slow. In addition, recent versions of Molconn-Z use simplified fragment definitions (i.e., rings without branches etc.) whereas these descriptors use the older more complex fragment definitions.

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugChiPath(mol)
head(dat)

nanxstats/Rcpi documentation built on Sept. 24, 2024, 9:36 a.m.