extractDrugCPSA {Rcpi}R Documentation

A Variety of Descriptors Combining Surface Area and Partial Charge Information

Description

A Variety of Descriptors Combining Surface Area and Partial Charge Information

Usage

extractDrugCPSA(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

Logical. Whether the calculating process should be shown or not, default is TRUE.

Details

Calculates 29 Charged Partial Surface Area (CPSA) descriptors. The CPSA's were developed by Stanton et al.

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns 29 columns:

Author(s)

Nan Xiao <https://nanx.me>

References

Stanton, D.T. and Jurs, P.C. , Development and Use of Charged Partial Surface Area Structural Descriptors in Computer Assissted Quantitative Structure Property Relationship Studies, Analytical Chemistry, 1990, 62:2323.2329.

Examples

sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')

mol = readMolFromSDF(sdf)
dat = extractDrugCPSA(mol)
head(dat)

[Package Rcpi version 1.29.0 Index]