API Documentation

Here is the API Documentation.

The following API represents the MoleculeVisualizer, which is responsible for the display of the molecule in IPywidgets.

API MoleculeVisualizer:

• API Documentation for MoleculeVisualizer
  • mdonatello.mdonatello.MoleculeVisualizer

The following API represents the Drawer, which is responsible for the highlighting and drawing of the molecule with RDKit, which then serves as input for the display in MoleculeVisualizer.

API Modules:

• API Documentation for Drawer
  • mdonatello.drawer.PharmacophoreHighlighter
  • mdonatello.drawer.FunctionalGroupHighlighter
  • mdonatello.drawer.RotatableBondsHighlighter
  • mdonatello.drawer.PartialChargeHighlighter
  • mdonatello.drawer.StereocenterHighlighter
  • mdonatello.drawer.MurckoScaffoldHighlighter
  • mdonatello.drawer.MoleculeDrawer

The following API represents the Mapper, which is responsible for the mapping of the molecule according to the pharmacophores and functional groups, including the selection of the color code that should be used for the highlighting, which are then given to the Drawer.

API Modules:

• API Documentation for Mapper
  • mdonatello.mapper.FunctionalGroupHandler
  • mdonatello.mapper.PharmacophoreColorMapper

The following API represents the Properties, which is responsible for the calculation of certain properties of the molecule, which are then returend to the display of MoleculeVisualizer

API Modules:

• API Documentation for Properties
  • mdonatello.properties.Property
  • mdonatello.properties.MolecularWeight
  • mdonatello.properties.LogP
  • mdonatello.properties.TPSA
  • mdonatello.properties.RotatableBonds
  • mdonatello.properties.HydrogenBondAcceptors
  • mdonatello.properties.HydrogenBondDonors
  • mdonatello.properties.Stereocenters