R: Inspect And Clean Up A PDB Object

clean.pdb {bio3d} | R Documentation

## Inspect And Clean Up A PDB Object

### Description

Inspect alternative coordinates, chain breaks, bad residue numbering, non-standard/unknow amino acids, etc. Return a 'clean' pdb object with fixed residue numbering and optionally relabeled chain IDs, corrected amino acid names, removed water, ligand, or hydrogen atoms. All changes are recorded in a log in the returned object.

### Usage

    clean.pdb(pdb, consecutive = TRUE, force.renumber = FALSE,
      fix.chain = FALSE, fix.aa = FALSE, rm.wat = FALSE, rm.lig = FALSE,
      rm.h = FALSE, verbose = FALSE)

### Arguments

`pdb` | an object of class `pdb` as obtained from function `read.pdb`.
`consecutive` | logical, if TRUE renumbering will result in consecutive residue numbers spanning all chains. Otherwise new residue numbers will begin at 1 for each chain.
`force.renumber` | logical, if TRUE atom and residue records are renumbered even if no 'insert' code is found in the `pdb` object.
`fix.chain` | logical, if TRUE chains are relabeled based on chain breaks detected.
`fix.aa` | logical, if TRUE non-standard amino acid names are converted into equivalent standard names.
`rm.wat` | logical, if TRUE water atoms are removed.
`rm.lig` | logical, if TRUE ligand atoms are removed.
`rm.h` | logical, if TRUE hydrogen atoms are removed.
`verbose` | logical, if TRUE details of the conversion process are printed.

### Details

call for its effects.

### Value

a 'pdb' object with an additional `$log` component storing all the processing messages.

### Author(s)

Xin-Qiu Yao & Barry Grant

### See Also

`read.pdb`

### Examples

       # PDB server connection required - testing excluded

       pdb <- read.pdb("1a7l")
       clean.pdb(pdb)

[Package bio3d version 2.4-2 Index]