Class MDMolecule

All Implemented Interfaces:
Serializable, Cloneable, IAtomContainer, ICDKObject, IChemObject, IChemObjectListener

public class MDMolecule extends AtomContainer
See Also:
Source code:
main
Belongs to CDK module:
libiomd
  • Constructor Details

    • MDMolecule

      public MDMolecule()
    • MDMolecule

      public MDMolecule(IAtomContainer container)
  • Method Details

    • getResidues

      public List<Residue> getResidues()
    • setResidues

      public void setResidues(List<Residue> residues)
    • addResidue

      public void addResidue(Residue residue)
      Add a Residue to the MDMolecule if not already present.
      Parameters:
      residue - Residue to add
    • getChargeGroups

      public List<ChargeGroup> getChargeGroups()
    • setChargeGroups

      public void setChargeGroups(List<ChargeGroup> chargeGroups)
    • addChargeGroup

      public void addChargeGroup(ChargeGroup chargeGroup)
      Add a ChargeGroup to the MDMolecule if not already present.
      Parameters:
      chargeGroup - ChargeGroup to add