Hi Henrique, Though the RDKit has functionality for extracting all the information required to create either a bag-of-bonds vector or Z-matrix, and I don’t think either of them would be overly complicated, I’m not aware of any implementations of either. I suspect both would be relatively straightforward to implement, but I’m out-of-office this week so I can’t do a quick demo implementation. It might be worth giving it a try yourself and asking here if you hit problems.
-greg On Wed, 1 May 2019 at 00:01, Henrique Castro <henrique...@outlook.com> wrote: > 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 >
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