Plugin API usage examples

Plugin API usage examples can be found in the API doc headers of the corresponding plugin classes.

• ElementalAnalyserPlugin

• IUPACNamingPlugin

• Protonation

  • pKaPlugin
  • MajorMicrospeciesPlugin
  • IsoelectricPointPlugin

• Partitioning

  • logPPlugin
  • logDPlugin
  • HLBPlugin

• Charge

  • ChargePlugin
  • IonChargePlugin
  • PolarizabilityPlugin
  • OrbitalElectronegativityPlugin

• Isomers

  • TautomerizationPlugin
  • StereoisomerPlugin
  • StereoAnalysis

• Conformation

  • ConformerPlugin
  • MolecularDynamicsPlugin
  • AlignmentPlugin

• Geometry

  • TopologyAnalyserPlugin
  • GeometryPlugin
  • TPSAPlugin
  • MSAPlugin

• Solubility Prediction

  • SolubilityCalculator

• NMR Prediction

  • NMRCalculator

• Structural Calculations

  • HuckelAnalysisPlugin
  • RefractivityPlugin
  • HBDAPlugin
  • ResonancePlugin
  • StructuralFrameworksPlugin

• hERG Prediction
  • HergActivityPredictor
  • HergClassPredictor

• CNS MPO Score Prediction
  • CnsMpo

• Blood-Brain Barrier (BBB) Score Prediction
  • BBB