extrDrugCPSA: A Variety of Descriptors Combining Surface Area and Partial...

Description Usage Arguments Details Value Author(s) References Examples

Description

A Variety of Descriptors Combining Surface Area and Partial Charge Information

Usage

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extrDrugCPSA(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)

Min-feng Zhu <wind2zhu@163.com>, Nan Xiao <http://r2s.name>

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

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sdf = system.file('sysdata/test.sdf', package = 'BioMedR')
mol = readMolFromSDF(sdf)
dat = extrDrugCPSA(mol)
head(dat)

wind22zhu/BioMedR documentation built on Oct. 21, 2019, 12:51 p.m.