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ersilia-os / ersilia

The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
https://ersilia.io
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Ersilia to provide test data for molecule eos3b5e #907

Closed seanmarcia closed 7 months ago

seanmarcia commented 11 months ago

Ersilia folks will provide good and bad input molecules for model eos3b5e in order to test actions. As well as what the results of those good and bad molecules are.

I'm not certain what good and bad molecules look like and this also assumes that the models give consistent results. For example, I assume that if I run H2O against eos3b5e it will give a 40% efficacy every time.

So, ideally, we're looking for something like: H2O - 40% NaCl - 50% NaaaaaaCl - Bad Molecule

GemmaTuron commented 11 months ago

Hi @seanmarcia !

The model eos3b5e is simply a calculator of the molecular weight. It will work with any molecule that is able to be converted by RDKit (a python package). Any molecule from this list will work. To create molecules that will fail, we can simply add incoherent atoms to the molecule, as you were pointing out. I've done so with the first 5 molecules of the list (in the second column, I am adding a Q which does not make sense so I am guessing they will all fail!) smiles.csv

miquelduranfrigola commented 11 months ago

Thanks @GemmaTuron !

GemmaTuron commented 7 months ago

I think this issue can be closed as completed