2025 Workshop discussion of cheminformatics subgroup

[merkys]

The chemistry subgroup has concluded its discussions on Wednesday (2025-09-17) and has switched to asynchronous mode of working. The minutes from the wrap up session:

• Add standard InChI and their component properties (@merkys) - Introduce _cheminfo_stdinchi property #5, Add the _cheminfo_components_stdinchi property #9
• Import stuff we need from CIF namespace (@tomlunderwood) - initial discussion at _cif_ prefix OPTIMADE#329
• SMARTS search will be done on the structure itself (instead of just SMILES) via virtual property (@ml-evs) - Add SMARTS virtual field as _cheminfo_smarts_query #6
• Hierarchical grouping of sites sounds interesting, but needs more discussion with others, @d-beltran in particular - initial discussion at Using OPTIMADE for Biomolecular data OPTIMADE#389
• Non-standard InChI are blocked by the representation of command line options in meta - Hide _cheminfo_inchikey as it is incomplete #7
• SMILES is blocked by the lack of method to define custom data types (Allow provider-specific data types OPTIMADE#529)

Corrections/additions are welcome.

Tagging participants @a-e-day @ijbruno @vaitkus @ml-evs @tomlunderwood @dShado94