vanddraabe (version 1.1.1)

RemoveHydrogenAtoms: Remove Hydrogen and Deuterium Atoms

Description

Removes hydrogen atoms from a RCSB/PDB structure.

Usage

RemoveHydrogenAtoms(atoms.chains.oi)

Arguments

atoms.chains.oi

The data.frame containing the PDB file information; aka the PDB structure

Value

data.frame of the PDB structure without hydrogen or deuterium atoms

Details

Removes hydrogen and deuterium atoms from a PDB formatted base::data.frame() with PDB formatted information.

See Also

Other "Clean Protein Structure": CleanProteinStructures, RemoveModeledAtoms, RemoveOoR.b, RemoveOoR.o, RetainWatersWithinX

Examples

# NOT RUN {
  
# }
# NOT RUN {
  PDB.5rxn.noHydrogens <- RemoveHydrogenAtoms(PDB.5rxn$atom)
  
# }
# NOT RUN {
# }