Structure validation

[robinschmid]

Allow submissions as

• SMILES
• InChI
• InChI key

Handle stereochemistry and structures

• Strip stereochemistry before matching
• Clean up the structure by RDkit / ChEMBL library?

Rate

• Exact match
• MCS-% (most common substructure)
• Structural similarity?

[lfnothias]

CXSMILES would be perfect for positional isomer identification.
https://egonw.github.io/cdk-cxsmiles/
I believe CDK and RDKit has now some built-in capabilities https://www.rdkit.org/docs/RDKit_Book.html