Structure validation

[robinschmid]

Allow submissions as

• [x] SMILES
• [x] 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