extractDrugLengthOverBreadth {Rcpi} | R Documentation

## Calculate the Ratio of Length to Breadth Descriptor

### Description

Calculate the Ratio of Length to Breadth Descriptor

### Usage

    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 <https://nanx.me>

### Examples

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

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

[Package Rcpi version 1.24.0 Index]