Chemical structure curation

[zhu0619]

Found this curation pipeline from chembl very useful and worth being a default curation step.
Paper: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7458899/#CR28
Code: https://github.com/chembl/ChEMBL_Structure_Pipeline

Do you think it's worth adding or reimplement in datamol?

[hadim]

We already have a bunch of standardize and sanitize functions. I packaged chembl_structure_pipeline on conda forge. It seems to me the package is mostly about working on molblock while the existing datamol function only works on rdkit Mol objects.

I guess adding some wrapping functions to chembl_structure_pipeline could be useful yeah.

Do you want to check more in detail what chembl_structure_pipeline could bring?

[hadim]

I don't think datamol should ship a molecule curation pipeline but it should certainly ship the functions to build such a pipeline and I think most of them are already there.

If you find yourself copy/pasting functions across the platform for building such a pipeline, open a new ticket and I can add it to datamol.