Minimum number of molecules

[GemmaTuron]

Is your feature request related to a problem? Please describe.
Zairachem cannot run with about less than 60 molecules

Describe the solution you'd like
Remove some steps for small datasets.

Describe alternatives you've considered
Add a requirement of the minimum number of molecules to train a Zairachem model.

[miquelduranfrigola]

OK, this should clearly be a parameter. How many cases do we have, at the moment, that are affected by this constrain?

[miquelduranfrigola]

A while ago I started to work on this problem, addressing it with data augmentation. There are a few tools already implemented in ZairaChem that allow us to do data augmentation, but I haven't incorporated them in the pipeline yet. You can find them in the augmentation folder.

Overall, I would be happy to explore this possibility, as I think it can be a key aspect of our tool.

[JHlozek]

I did some testing as to the minimum number of molecules needed to be predictive for a new chemical series. It crashed for 10 and 30 molecules (log attached) and worked for a size of 60 and up.

30_train_log.txt