Getting Started
OEToolkits 2020.2
Toolkit API
Release Cycle
OEChem Toolkit
OEDepict Toolkit
OEDocking Toolkit
FastROCS Toolkit
OEFF Toolkit
Grapheme Toolkit
GraphSim Toolkit
Lexichem Toolkit
OEMedChem Toolkit
MolProp Toolkit
Omega Toolkit
Quacpac Toolkit
Shape Toolkit
Spicoli Toolkit
Spruce Toolkit
Szmap Toolkit
Szybki Toolkit
Theory
API
Preliminary API
OESz Classes
OEFixedProteinLigandOptimizer
OEFlexProteinLigandOptimizer
OEProteinFlexOptions
OEProteinLigandOptOptions
OEProteinLigandOptResults
Examples
Release Notes
Bibliography
Indices and Tables
Zap Toolkit
Toolkits--python
Docs
»
Szybki Toolkit 2.3.0.0
»
OESz Classes
OESz Classes
ΒΆ
OEFixedProteinLigandOptimizer
Constructor
operator=
Energy
Optimize
SetProtein
OEFlexProteinLigandOptimizer
Constructor
operator=
Energy
Optimize
OEProteinFlexOptions
Constructor
operator=
GetFlexRange
GetResidueID
SetFlexRange
SetResidueID
OEProteinLigandOptOptions
Constructor
operator=
GetGradTolerance
GetLigandCharge
GetForceField
GetMaxIter
GetOptimizationType
SetGradTolerance
SetLigandCharge
SetForceField
SetMaxIter
SetOptimizationType
OEProteinLigandOptResults
Constructors
operator=
GetReturnCode
GetInitialEnergies
GetFinalEnergies
GetLigandRMSD
GetProteinRMSD
GetTotalRMSD