Ersilia to provide validation script for molecules

[seanmarcia]

It was mentioned that there is a script that is run to validate that data entered is correct/valid. Ersilia needs to provide that so we can implement it as an action.

[miquelduranfrigola]

Hi @seanmarcia

This is already done by Ersilia to a large extend when we run a model. If the file is not correct, it will crash? Do you think this is enough, or should we have a validation script previous to running?

If so, I would just do a simple validaton:

• File extension is CSV
• File contains only one column (the SMILES)

[miquelduranfrigola]

Alternatively, I can create some simple functionality such as ersilia test --input input.csv but I think that it would be overkill, since the action will have to install ersilia. As mentioned above, if we just write a couple of lines inside the workflow file to check extension and check that there is one and only one column, that should be sufficient for now.

[DhanshreeA]

@miquelduranfrigola or @GemmaTuron good to close this issue?

[GemmaTuron]

yes!