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Advanced search features #180

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stulacy opened this issue Sep 15, 2023 · 2 comments
Open

Advanced search features #180

stulacy opened this issue Sep 15, 2023 · 2 comments
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enhancement New feature or request

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@stulacy
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stulacy commented Sep 15, 2023

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 stulacy added the enhancement New feature or request label Jan 2, 2024
@stulacy
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stulacy commented Jan 3, 2024

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
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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)

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@RolfSander @stulacy