Dear colleagues, I hope this message finds you all very well. I'm planning on using RDKit to read my Pandas DataFrame containing organometallic structures. Since the work deal strictly with geometric parameters that I'm feeding to a Neural Network I'd like to describe the molecules using Bag of Bonds matrices. So, my question is:
* Can RDKit generate the BoB description? * How about a conversion to Z-Matrix? Thanks in advance -- Henrique C. S. Junior
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
