R: Trim a MOL2 Object To A Subset of Atoms.

trim.mol2 {bio3d} | R Documentation

## Trim a MOL2 Object To A Subset of Atoms.

### Description

Produce a new smaller MOL2 object, containing a subset of atoms, from a given larger MOL2 object.

### Usage

    ## S3 method for class 'mol2'
    trim(mol, ..., inds = NULL)

### Arguments

`mol` | a MOL2 structure object obtained from `read.mol2`.
`...` | additional arguments passed to `atom.select`. If `inds` is also provided, these arguments will be ignored.
`inds` | a list object of ATOM and XYZ indices as obtained from `atom.select`. If NULL, atom selection will be obtained from calling `atom.select(mol, ...)`.

### Details

This is a basic utility function for creating a new MOL2 object based on a selection of atoms.

### Value

Returns a list of class `"mol2"`.

### Author(s)

Lars Skjaerven

### References

Grant, B.J. et al. (2006) Bioinformatics 22, 2695–2696.

### See Also

`read.mol2`, `atom.select.mol2`, `as.pdb.mol2`, `write.mol2`,

### Examples

    ## Not run:
    ## Read a MOL2 file from those included with the package
    mol <- read.mol2( system.file("examples/aspirin.mol2", package="bio3d"))

    ## Trim away H-atoms
    mol <- trim(mol, "noh")

    ## End(Not run)

[Package bio3d version 2.4-0 Index]