rdkit.Chem.Pharm3D package

Submodules

• rdkit.Chem.Pharm3D.EmbedLib module
  • AddExcludedVolumes()
  • Check2DBounds()
  • CoarseScreenPharmacophore()
  • CombiEnum()
  • ComputeChiralVolume()
  • ConstrainedEnum()
  • DownsampleBoundsMatrix()
  • EmbedMol()
  • EmbedOne()
  • EmbedPharmacophore()
  • GetAllPharmacophoreMatches()
  • GetAtomHeavyNeighbors()
  • MatchFeatsToMol()
  • MatchPharmacophore()
  • MatchPharmacophoreToMol()
  • OptimizeMol()
  • ReplaceGroup()
  • UpdatePharmacophoreBounds()
  • isNaN()
• rdkit.Chem.Pharm3D.ExcludedVolume module
  • ExcludedVolume
• rdkit.Chem.Pharm3D.Pharmacophore module
  • ExplicitPharmacophore
    • ExplicitPharmacophore.getFeature()
    • ExplicitPharmacophore.getFeatures()
    • ExplicitPharmacophore.getRadii()
    • ExplicitPharmacophore.getRadius()
    • ExplicitPharmacophore.initFromFile()
    • ExplicitPharmacophore.initFromLines()
    • ExplicitPharmacophore.initFromString()
    • ExplicitPharmacophore.setRadius()
  • Pharmacophore
    • Pharmacophore.getFeature()
    • Pharmacophore.getFeatures()
    • Pharmacophore.getLowerBound()
    • Pharmacophore.getLowerBound2D()
    • Pharmacophore.getUpperBound()
    • Pharmacophore.getUpperBound2D()
    • Pharmacophore.setLowerBound()
    • Pharmacophore.setLowerBound2D()
    • Pharmacophore.setUpperBound()
    • Pharmacophore.setUpperBound2D()

Module contents