Canonicalize SMILES

Cheminformatic tools differ in their interpretation of chemical structures. MITE uses RDKit as its backend processing tool, which sometimes interprets structures differently from drawing programs, e.g. in terms of aromaticity of heterocycles, or tautomerism. Therefore, a substrate/product pair may not work with a reaction SMARTS, simply because RDKit treats the SMILES string of the product differently than another tool.

Therefore, we offer a simple tool that can canonicalize any SMILES string by running it through the RDKit engine. The resulting SMILES can be then used to build the reaction SMARTS in e.g. Ketcher.