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greglandrum / rdkit-blog

RDKit blog
https://greglandrum.github.io/rdkit-blog/
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rdkit-blog/posts/2023-10-25-molsmatrixtogridimage #19

Open utterances-bot opened 12 months ago

utterances-bot commented 12 months ago

RDKit blog - Plotting rows and columns of molecules with MolsMatrixToGridImage

A new way to draw multiple molecules in a grid

https://greglandrum.github.io/rdkit-blog/posts/2023-10-25-molsmatrixtogridimage.html

bertiewooster commented 12 months ago

In a blog post on displaying formatted molecular formulas, it simplifies the code for the following molecular grid and graph to use MolsMatrixToGridImage instead of MolsToGridImage.

Two series of molecules with carbon chains 3, 2, and 1 atoms long. Top: Dialdehydes, with the one-carbon molecule, CO2, not shown. Bottom: Diols.

Graph of weight percent against molecule for the series of dialdehydes and diols