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bbprepared documentation
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bbprepared documentation

bbprepared

  • Recipes
    • Orienting two torsions
    • Lowest energy conformer
    • Set torsions in a BB
    • Ditopic functional group alignment
    • Torsion scan with alignment
  • Generators
    • Generator
    • ETKDG
    • TorsionScanner
    • XtbTorsionScanner
    • 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.ETKDG
        • bbprepared.generators.AngleRange
        • bbprepared.generators.BondRange
        • bbprepared.generators.Generator
        • bbprepared.generators.GeometryScanner
        • bbprepared.generators.SelectorDistanceScanner
        • bbprepared.generators.TorsionRange
        • bbprepared.generators.TorsionScanner
        • bbprepared.generators.XtbTorsionScanner
      • 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.generatorsΒΆ

generators package.

Classes

ETKDG

Generate conformers as stk molecules with AllChem.ETKDGv3().

AngleRange

BondRange

Generator

Generate an ensemble of molecules.

GeometryScanner

Generate conformers by scanning multiple settable geometries.

SelectorDistanceScanner

Generate conformers by scanning over one selector.

TorsionRange

TorsionScanner

Generate conformers by scanning target torsions.

XtbTorsionScanner

Generate conformers by scanning target torsions with xtb.

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bbprepared.selectors
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bbprepared
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