Advanced search features

wacl-york / mcm-web

Code for the MCM web application

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Advanced search features #180

Open stulacy opened 12 months ago

stulacy commented 12 months ago

It would be useful to be able to search by:

Mass range
Molecular formula
Smiles substring matching
The advanced search features from the old site
By drawing (i.e. https://www.reaxys.com/#/)

stulacy commented 8 months ago

Smiles substring matching and molecular formula searches could be handled by using rdkit, although this unfortunately only has Python, Java, and C# bindings. In theory, Ruby bindings could be built by using SWIG, in a similar way to the Java ones. I don't know how easy this would be to do.

RolfSander commented 8 months ago

You can also use the PubChem sketcher to get the SMILES from a drawing: https://pubchem.ncbi.nlm.nih.gov//edit3/index.html

(For reaxys, you have to pay)