RDKit failures if molgrid is imported first about libmolgrid

[dkoes]

Not really. #62 is a problem because I am relying on bit-for-bit compatibility with openbabel data structures. The issue here is the way rdkit/boost-python are adding symbols to the python environment. I'm 80% sure the correct fix involves changed rdkit, not molgrid.

[dkoes]

Can you check to see if this is still a problem with 0.5.1?

[RMeli]

By upgrading molgrid with python -m pip install -U molgrid the problem seems to persist. I'll try to re-build the whole conda environment.

I tried to run the same script within a Singularity container where molgrid==0.2.1 and rdkit==2021_03_1 are compiled from source and there is no such problem.

[dkoes]

It may depend on what version of boost-python rdkit was built with.

[RMeli]

Yes, probably a similar problem to #62.