DockingEvaluator

[ DockingLib | Source | Keywords | Summary | Ancestors | All Members | Descendants ]

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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float calculateRMSD(const ChemMolecule& model, const ChemMolecule& scene);

  static float calculateRMSD(const ChemMolecule& model, const ChemMolecule& scene);

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float lrmsd(const RigidTrans3& trans);

  static float lrmsd(const RigidTrans3& trans);

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float irmsd(const RigidTrans3& trans);

  static float irmsd(const RigidTrans3& trans);

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RigidTrans3 nativeTrans() ;

  static RigidTrans3 nativeTrans()                          
;

Function is currently defined inline.

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float testTrans(const RigidTrans3& trans);

  static float testTrans(const RigidTrans3& trans);

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void setMolecules(const ChemMolecule* referenceLigandMolecule, const ChemMolecule* dockLigandMolecule, const ChemMolecule* receptorMolecule);

  static void setMolecules(const ChemMolecule* referenceLigandMolecule, const ChemMolecule* dockLigandMolecule,
			   const ChemMolecule* receptorMolecule);

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ChemMolecule& getBackboneDockLigMol() ;

  static ChemMolecule& getBackboneDockLigMol()                               
;

Function is currently defined inline.

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unsigned int interfaceSize() ;

  static unsigned int interfaceSize()                          
;

Function is currently defined inline.

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ChemMolecule* referenceLigandMolecule_;

input by setMolecules

  static ChemMolecule* referenceLigandMolecule_; // ligand as in complex (reference)

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ChemMolecule* dockLigandMolecule_;

  static ChemMolecule* dockLigandMolecule_; // ligand used for docking

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ChemMolecule* receptorMolecule_;

  static ChemMolecule* receptorMolecule_; // receptor used for docking = as in complex

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ChemMolecule backboneRefLigMol_;

for ligand rmsd computation

  static ChemMolecule backboneRefLigMol_;

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TransformDistance transformDistanceCalculator_;

For fast RMSD computation

  static TransformDistance transformDistanceCalculator_;

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RigidTrans3 nativeTrans_;

  static RigidTrans3 nativeTrans_; // tranformation that transforms from backboneDockLigMol to backboneRefLigMol

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ChemMolecule interfaceRefLigMol_;

for interface rmsd computation

  static ChemMolecule interfaceRefLigMol_;

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ChemMolecule interfaceDockLigMol_;

  static ChemMolecule interfaceDockLigMol_;

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ChemMolecule interfaceRecMol_;

  static ChemMolecule interfaceRecMol_;

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ChemMolecule interfaceRefMol_;

  static ChemMolecule interfaceRefMol_; // interface of the native molecule (rec+lig)

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Match match_;

  static Match match_; 

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Descendants

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