rdkit_utilities.rdChemReactions

rdkit_utilities.rdChemReactions.CleanReaction(reaction, reactants)[source]

Clean RDKit reaction and reactants by converting them to QueryAtoms or Atoms respectively

Parameters

  • reaction (ChemicalReaction) –

  • reactants (Tuple[Mol, ...]) –

Return type

Tuple[ChemicalReaction, Tuple[Mol, …]]

rdkit_utilities.rdChemReactions.ClickReaction(reaction, reactants)[source]

Run a “click” reaction by manually building a molecule

Occasionally an RDKit ChemicalReaction.RunReactants won’t work. If a product is fully tagged and specified, you can try running this click reaction instead.

Note that this does not do any fancy chemistry inferring. You will need to specify any hydrogens you want to remove, for example.

Parameters

  • reaction (ChemicalReaction) –

  • reactants (Tuple[Mol, ...]) –

Return type

List[Mol]

rdkit_utilities.rdChemReactions.RunOrClickReaction(reaction, reactants, clean=True)[source]

Try running reaction, or default to ClickReaction if it does not

Parameters

  • reaction (ChemicalReaction) –

  • reactants (Tuple[Mol, ...]) –

  • clean (bool) –

Return type

Tuple[Tuple[Mol, …]]