Requirements with rdkit

Learning to Smell
#1

Dear all,

If I understood the submission process the right way - the test run will pull the requirements from the requirements.txt
My whole is code is based on rdkit, i.e. in order to predict a sentence from SMILES functions from rdkit are needed. But rdkit doesnt have pip support and adding the library to req.txt doesnt make sense.
Is there any work-around for this?
Other ideas?

Best, Thanks

#2

Hi @mario_lovric,

You can use environemnt.yml to specify your conda environment as well (including rdkit)

More options here: How to specify runtime environment for your submission

We had heard in the initial week that people were having some trouble using rdkit, in case you face any issues please let us know.

#3

Thanks for the answer. Should I have only one of the options - so either a yml or pip req?

#4

Yes, conda environment has higher priority than requirements.txt, so you would need to use either of them. But in case you are willing to add PyPI packages, you can simply list them in your environment.yml directly.

Example: