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ersilia-os / eos2fy6

GNU General Public License v3.0
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New model ready for testing! #2

Closed github-actions[bot] closed 1 year ago

github-actions[bot] commented 1 year ago

This model is ready for testing. If you are assigned to this issue, please try it out both on the CLI and Google Colab and let us know if it works!

GemmaTuron commented 1 year ago

@ZakiaYahya and @masroor07

Would you be able to test this model? Many thanks!

ZakiaYahya commented 1 year ago

Hello @GemmaTuron, Yeah sure. I'll test it and will let you know. Thanks.

ZakiaYahya commented 1 year ago

Hello @GemmaTuron,

Using CLI: First time model fails while fetching but i tried it again and it fetch successfully. i've serve it too. But it's giving an error while executing "run" api when passing whole EML file, i'm attaching the error log here eos2fy6_error_log.txt

But it's giving me output when i run it for single smile string i.e. ersilia -v api run -i "CCCC" and the output is

{ "input": { "key": "IJDNQMDRQITEOD-UHFFFAOYSA-N", "input": "CCCC", "text": "CCCC" }, "output": { "outcome": [ 0.26733840428231126 ] } }

Using Colab: Model is fetch, serve and run without any problem. Here's the output prediction file for EML eos2fy6_ersilia_colab.csv

Thanks.

GemmaTuron commented 1 year ago

thanks for the fast response @ZakiaYahya !

@emmakodes can you check? it did not happen for the other model

emmakodes commented 1 year ago

Thanks, @ZakiaYahya

@GemmaTuron I will check this immediately

emmakodes commented 1 year ago

Hello @GemmaTuron, the characteristics of these compounds could not be calculated: [CaH2], [F-], [I], [O-][N+]#N, O, S which is giving us the error: IndexError: Cannot choose from an empty sequence It seems the author didn't take into account this type of compound.

I will make a pull request to return Null for this kind of compounds.

emmakodes commented 1 year ago

Hello @GemmaTuron, the characteristics of these compounds could not be calculated: [CaH2], [F-], [I], [O-][N+]#N, O, S which is giving us the error: IndexError: Cannot choose from an empty sequence It seems the author didn't take into account this type of compound.

I will make a pull request to return Null for this kind of compounds.

Just created a pull request https://github.com/ersilia-os/eos2fy6/pull/3

GemmaTuron commented 1 year ago

Cool, @ZakiaYahya woudl you try again?

ZakiaYahya commented 1 year ago

Cool, @ZakiaYahya woudl you try again?

Hello @GemmaTuron, Yes, now the model is successfully fetch, serve and run. Now it's returning Null for compounds that causes issue last time. Here's the output out_eos2fy6.csv

Thanks.