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m2ms / fragalysis-frontend

The React, Redux frontend built by webpack
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Annotate RHS compounds by EnamineDB availability #1137

Open phraenquex opened 1 year ago

phraenquex commented 1 year ago

Would be an identity search for uploaded (or generate) compounds.

Probably a squonk job.

Quite urgent - need to scope effort.

phraenquex commented 1 year ago

@tdudgeon to scope out whether big or small job. By next Thursday, please.

mwinokan commented 1 year ago

Before any dev work happens we need to meet with Enamine and make sure there is a suitable API that gives accurate pricing information

tdudgeon commented 1 year ago

We need to work out a strategy first. There seem to be two approaches.

  1. run queries against available APIs in real time
  2. aggregate data for the required suppliers in our own database and query that in real time.

The title just mentions Enamine, but presumably there would be the desire to search multiple suppliers.

Aggregators such as MolPort provide APIs to search data that comes from multiple suppliers (but no longer does this include Enamine).

Squonk has the MolDB tooling that allows the second option to be done, but there would still be some work done, and if the intention was to have all of Enamine REAL in that database then there are uncertainties about scalability (as would apply to any approach for the second option).

The key decisions that are needed are:

  1. which suppliers need to be handled, and how many molecules would this result in
  2. how up to date must the data be
  3. how important is it to have pricing information that is not completely fictitious.