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bbprepared documentation

bbprepared

  • Recipes
    • Orienting two torsions
    • Lowest energy conformer
    • Set torsions in a BB
    • Ditopic functional group alignment
  • 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.generators.BondRange¶

class bbprepared.generators.BondRange(smarts: str, expected_num_atoms: int, scanned_ids: tuple[int, int], scanned_range: collections.abc.Iterable[float])[source]¶

Bases: object

Methods

Attributes

smarts

expected_num_atoms

scanned_ids

scanned_range

Parameters:
  • smarts (str)

  • expected_num_atoms (int)

  • scanned_ids (tuple[int, int])

  • scanned_range (Iterable[float])

expected_num_atoms: int¶
scanned_ids: tuple[int, int]¶
scanned_range: Iterable[float]¶
smarts: str¶
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  • bbprepared.generators.BondRange
    • BondRange
      • BondRange.expected_num_atoms
      • BondRange.scanned_ids
      • BondRange.scanned_range
      • BondRange.smarts