Hi Adam, On Thu, May 9, 2019 at 2:02 AM Adam Moyer <atom.mo...@gmail.com> wrote:
> > I have been using the python bindings to rdkit extensively for my > research, and it has really enabled me to do a lot of things really easily. > Thanks a lot for working on this. > You're welcome! Thanks for the positive feedback. :-) > However, I have run into a pain point because the conformation class does > not have a “Props” attribute. Therefore, it is not possible to tag > conformations with persistant data like the energy of the conformer or it’s > rmsd to another conformer. All other primary classes such as molecules, > atoms, and bonds have this Props attribute. How hard would it be to add > this feature? > This has come up multiple times, but somehow has never gotten done. The use case is clear and I don't think it should be too much work. I will take a look over the next few days. Here's the issue: https://github.com/rdkit/rdkit/issues/2441 Best, -greg
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