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bbprepared documentation
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bbprepared documentation

bbprepared

  • Recipes
    • Orienting two torsions
    • Lowest energy conformer
  • Generators
    • Generator
    • ETKDG
    • TorsionScanner
    • GeometryScanner
    • SelectorDistanceScanner
    • BondRange
    • AngleRange
    • TorsionRange
  • Containers
    • Conformer
    • Ensemble
    • EnergyCalculator
    • Optimiser
  • Selectors
    • Selector
    • AllNonHSelector
    • AllSelector
    • BindersSelector
    • ByIdSelector
    • BySmartsSelector
    • DeletersSelector
    • NotPlacersSelector
    • NullSelector
    • XCOMXSelector
  • Modifiers
    • Modifier
    • FurthestFGs
    • ClosestFGs
    • RandomFGs
    • ReorientPanel
    • ReorientC2Panel
    • ReorientC1Panel
  • Processing ensembles
    • Process (to target the minimum)
    • TargetProcess (for a specific target value)
    • MinimiseAngle
    • DitopicFitter
    • Planarfy
    • TargetTorsion
  • New building blocks
    • PanelBuildingBlock

Modules:

  • Modules
    • bbprepared
      • bbprepared.ClosestFGs
      • bbprepared.Conformer
      • bbprepared.DitopicFitter
      • bbprepared.EnergyCalculator
      • bbprepared.Ensemble
      • bbprepared.FurthestFGs
      • bbprepared.MinimiseAngle
      • bbprepared.Modifier
      • bbprepared.Optimiser
      • bbprepared.PanelBuildingBlock
      • bbprepared.Planarfy
      • bbprepared.Process
      • bbprepared.RandomFGs
      • bbprepared.ReorientC1Panel
      • bbprepared.ReorientC2Panel
      • bbprepared.ReorientPanel
      • bbprepared.TargetProcess
      • bbprepared.TargetTorsion
      • bbprepared.generators
        • bbprepared.generators.AngleRange
        • bbprepared.generators.BondRange
        • bbprepared.generators.ETKDG
        • bbprepared.generators.Generator
        • bbprepared.generators.GeometryScanner
        • bbprepared.generators.SelectorDistanceScanner
        • bbprepared.generators.TorsionRange
        • bbprepared.generators.TorsionScanner
      • bbprepared.selectors
        • bbprepared.selectors.AllNonHSelector
        • bbprepared.selectors.AllSelector
        • bbprepared.selectors.BindersSelector
        • bbprepared.selectors.ByIdSelector
        • bbprepared.selectors.BySmartsSelector
        • bbprepared.selectors.DeletersSelector
        • bbprepared.selectors.NotPlacersSelector
        • bbprepared.selectors.NullSelector
        • bbprepared.selectors.Selector
        • bbprepared.selectors.XCOMXSelector
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bbprepared

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