chemical_data considerations
We need to make sure the system can:
- automatically calculate chemical data for new compounds, based on the default structure. It should be possible to know which was the structure id used to calculate them. If a default structure is marked as deleted, associated chemical data should be either deleted or marked as deleted and new chemical data should be generated.
- chemical data can also be deposited by users (depositors). It should be possible to know if the chemical data was deposited or automatically generated by us.
We also need to figure out if we want a single compound to have more than one row for chemical data that is not "deleted". Doesn't seem to make much sense to me to have them but that needs to be thought of.
We also need to figure out polymer masses:
We are generating integer molecular masses for polymers but these are not correct since we don't know the exact number of atoms they have. I'm not sure how relevant it is to calculate them like we are currently doing. An alternative would be calculating them as a string, but that would generate an issue with our schema (masses are int) as well as the new integer types for masses used in the ontology.
So we need to figure out if:
- what we currently do with polymers and masses makes sense
- if we either stop calculating masses for them or we look at calculating the string version for them.