> Restriction on descriptors

I was wondering if we could use PySCF to calculate some descriptors?
For example, atom charge.
Thank you!

Posted by: Popcorn @ Sept. 27, 2019, 10:07 p.m.

In phase 1 before the website collapse ,there is a similar question and the answer is NO, but easy descriptors that could be abtain by Rdkit are welcomed from the organizor.
for sure, the more we use quatum chemistry algrithm to generator descriptors ,the better the results.
But it's against the competition rule, and what's more ,it's unfair for competitors just from a computor science background.
after all, you can compute every results to get a MAE score of 0.00 with PySCF.

Posted by: Sebs @ Sept. 29, 2019, 11:14 a.m.

Hello, I don't know a little of knowledge about quatum chemistry. Would anyone provide some helpful related features obtained from the rdkit toolkit?
Thanks a lot.

Posted by: Josephxu @ Sept. 29, 2019, 2:30 p.m.

For contest participants without prior experiences in handling molecular data, we strongly recommend you learn to work with RDKit, a cheminformatics software that allows one to easily build molecular graphs based on the SDF files we provide.
plz visit the official website of this competition, glad if it would help.
cheminformatics descriptors are welcomed but they are inaccurate from my own trial.

Posted by: Sebs @ Sept. 29, 2019, 2:57 p.m.

Thank you for your advice. I will explore some helpful features for this task.

Posted by: Josephxu @ Sept. 29, 2019, 5:18 p.m.
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