4. Available Parametrization Stages

The parametrization process is broken down into a series of stages, each of which is a subclass of the ligandparam.stages.abstractstage class. Each stage is responsible for a specific part of the parametrization process, and can be easily added or removed from the pipleine. New stages can easily be added by subclassing the ligandparam.stages.abstractstage class and implementing the required methods.

Available Stages:

• 4.1. ligandparam.stages.initialize
  • 4.1.1. StageInitialize module
  • StageInitialize
• 4.2. ligandparam.stages.charge
  • StageNormalizeCharge
  • StageUpdateCharge
• 4.3. ligandparam.stages.gaussian
  • GaussianMinimizeRESP
  • GaussianRESP
  • StageGaussianRotation
  • StageGaussiantoMol2
• 4.4. ligandparam.stages.resp
  • StageLazyResp
  • StageMultiRespFit
• 4.5. ligandparam.stages.parmchk
  • 4.5.1. StageParmChk module
  • StageParmChk
• 4.6. ligandparam.stages.leap
  • 4.6.1. StageLeap module
  • StageLeap
• 4.7. ligandparam.stages.build_system
• 4.8. ligandparam.stages.typematching
  • StageMatchAtomNames
  • StageUpdate

Development Stages:

• 4.9. ligandparam.stages.abstractstage
  • AbstractStage
• 4.10. ligandparam.stages.teststage