Rcpi (version 1.8.0)

extractDrugRotatableBondsCount: Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule

Description

Descriptor that Calculates the Number of Nonrotatable Bonds on A Molecule

Usage

extractDrugRotatableBondsCount(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 one column named nRotB.

Details

The number of rotatable bonds is given by the SMARTS specified by Daylight on SMARTS tutorial (http://www.daylight.com/dayhtml_tutorials/languages/smarts/smarts_examples.html#EXMPL)

Examples

smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')
mol = readMolFromSmi(smi, type = 'mol')
dat = extractDrugRotatableBondsCount(mol)
head(dat)