extractDrugFragmentComplexity {Rcpi} | R Documentation

## Calculate Complexity of a System

### Description

Calculate Complexity of a System

### Usage

    extractDrugFragmentComplexity(molecules, silent = TRUE)

### Arguments

`molecules` | Parsed molucule object.
`silent` | Logical. Whether the calculating process should be shown or not, default is `TRUE`.

### Details

This descriptor calculates the complexity of a system. The complexity is defined in Nilakantan, R. et al. as:

C = abs(B^2 - A^2 + A) + \frac{H}{100}

where C is complexity, A is the number of non-hydrogen atoms, B is the number of bonds and H is the number of heteroatoms.

### Value

A data frame, each row represents one of the molecules, each column represents one feature. This function returns one column named `fragC`.

### Author(s)

Nan Xiao <https://nanx.me>

### References

Nilakantan, R. and Nunn, D.S. and Greenblatt, L. and Walker, G. and Haraki, K. and Mobilio, D., A family of ring system-based structural fragments for use in structure-activity studies: database mining and recursive partitioning., Journal of chemical information and modeling, 2006, 46:1069-1077

### Examples

    smi = system.file('vignettedata/FDAMDD.smi', package = 'Rcpi')

    mol = readMolFromSmi(smi, type = 'mol')
    dat = extractDrugFragmentComplexity(mol)
    head(dat)

[Package Rcpi version 1.24.0 Index]