Limit search results by Molecular Weight

Actelion / openchemlib-hyperspace

substructure search in large combinatorial spaces using openchemlib

BSD 3-Clause "New" or "Revised" License

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Limit search results by Molecular Weight #5

Open and-tos opened 3 months ago

and-tos commented 3 months ago

Is it possible to limit the search by global additive properties such as molecular weight?

lithom commented 3 months ago

Yes, it is possible to do this efficiently. The algorithm first computes the "combinatorial hits", i.e. all synthon combinations that match. Then one could compute these additive properties for the synthons, and then when looping over all synthon combinations one could assemble only the combinations that are within the specified range. I will consider to include this in some way in the GUI.