extractDrugLengthOverBreadth: Calculate the Ratio of Length to Breadth Descriptor

Description Usage Arguments Details Value Note Author(s) Examples

Description

Calculate the Ratio of Length to Breadth Descriptor

Usage

1
extractDrugLengthOverBreadth(molecules, silent = TRUE)

Arguments

molecules

Parsed molucule object.

silent

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

Details

Calculates the Ratio of Length to Breadth, as a result ti does not perform any orientation and only considers the X & Y extents for a series of rotations about the Z axis (in 10 degree increments).

Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns two columns named LOBMAX and LOBMIN:

  • LOBMAX - The maximum L/B ratio;

  • LOBMIN - The L/B ratio for the rotation that results in the minimum area (defined by the product of the X & Y extents for that orientation).

Note

The descriptor assumes that the atoms have been configured.

Author(s)

Nan Xiao <http://nanx.me>

Examples

1
2
3
4
5
sdf = system.file('sysdata/OptAA3d.sdf', package = 'Rcpi')

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


Search within the Rcpi package
Search all R packages, documentation and source code

Questions? Problems? Suggestions? or email at ian@mutexlabs.com.

Please suggest features or report bugs with the GitHub issue tracker.

All documentation is copyright its authors; we didn't write any of that.