📑 Feature Request: Invalid SMILES producing a Null output about ersilia

[miquelduranfrigola]

OK, thanks @Richiio ! Super useful.
Now I see what you mean.

Let's discuss this with @GemmaTuron and @DhanshreeA , not sure what is the best format we would want. I agree that the current solution, in this case, is not the best. This is probably something we should do discuss in an online meeting.

[GemmaTuron]

We can add it to the agenda for discussion on Tuesday!

[DhanshreeA]

I am labeling this low priority since it would be nice to have model output from ersilia cli in a more meaningful format in case of invalid smiles/garbage input, however it is not a breaking issue as of now. We will take this up soon!

[GemmaTuron]

Hi @Richiio

I need to understand this better. Can you please provide an example of the input and output you are getting in the correct and incorrect case? And better explain this: The current model implementation encounters errors when provided with incorrect SMILES input. This can lead to unexpected behavior and inaccurate predictions. which errors does it encounter? what inaccurate predictions? we should not output a prediction if the input is not correct
In principle Ersilia already checks for the validity of the input already so I don't know exactly what else would we want to do here @miquelduranfrigola ?

[Richiio]

Hi @GemmaTuron, that was a wrong description on my part. Apologies for that

[miquelduranfrigola]

Hi @Richiio thanks for the issue.

Can you provide run, in the same input file one good molecule and one bad molecule and attach the output here, as a csv?

[Richiio]

@miquelduranfrigola
Input file
input.csv
Corresponding output file
output (5).csv

[miquelduranfrigola]

@GemmaTuron what is the current status of this?

[miquelduranfrigola]

Also, can we please add a title to this issue to help all of us keep track of it? Thanks!