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ricalessandri / Martini3-small-molecules

Martini 3 small-molecule database
https://doi.org/10.1002/adts.202100391
Apache License 2.0
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Pyrene model missing #48

Open Lp0lp opened 3 months ago

Lp0lp commented 3 months ago

Heyo!

Had a look at the files and could not find the pyrene model. You have some results with it in the article (Fig7.).

Am I just not finding it or is it missing from the files?

Cheers!

ricalessandri commented 3 months ago

hey Luís @Lp0lp , you're right, eventually pyrene did not make the "official" set of 90 small molecules and so was not included in the repo. The idea was that the model was not as tested as the other ones. I should be computing some more properties for it (logP, etc.) and then I can include it. In the meantime, please find it here: https://github.com/ricalessandri/Martini3-small-molecules/pull/49 and let me know if you have questions or need anything else. Cheers!

Lp0lp commented 3 months ago

Understandable! This is perfect Riccardo @ricalessandri :) Big thanks!