cbouy / mols2grid

Interactive molecule viewer for 2D structures

Home Page:https://mols2grid.readthedocs.io

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Possibility of highlighting substructure matches in search

maclandrol opened this issue · comments

Hello @cbouy, thanks for this nice package.

I am wondering if highlighting the substructure matches from the search on the molecule is a planned feature.

Looking at the code, the molecule rendering itself is handled by rdkit in python while the search only acts as filtering on the item list using rdkitjs query matching.

Easiest solution would be to move the molecule rendering to rdkit js, but that might not be what you want.

Hi @maclandrol,

Moving the image generation code from python to Javascript is planned for future updates.

Now for showing the highlights during substructure search, it will likely be optional as I'm not sure if everyone wants that, but eventually I'll have a look into it yes.