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Explicit valence issue with rdkit #60
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Found this PR that seems to target the same issue: #37 |
Sorry for the delay on this -- CMILES is effectively deprecated, though we've done a really bad job of communicating it. Its functionality has been migrated to the actively-supported OpenFF toolkit and QCSubmit packages. QCA molecules submitted by OpenFF now all have CMILES records attached to them, which explicitly contain the connection graph (including things like bond order and formal charge). So we shouldn't need to do any guessing about nitrogens. We need to put out a migration guide for users for how to do all their favorite CMILES workflows using these two other tools. In the meantime, here's a little code snippet I put together to pull down initial and final molecules using the OpenFF toolkit. I think that there's a more streamlined pathway either already available in QCSubmit, or that will be available in the next release.
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Thanks for looking into this. I am now changing my workflow towards |
@j-wags : Would it make sense to add a note at the top of the https://github.com/openforcefield/cmiles repo README to communicate this? |
Good call. I've just added a notice and some references to new API points to the top of the README. |
Hi folks,
please have a look at the following code snippet:
The
oemol
is returned successfully, howeverrdmol
cannot be created due to valence issues with N atoms:RDKit ERROR: [13:24:10] Explicit valence for atom # 9 N, 4, is greater than permitted
. I think this is fixable with the following code block inserted after line 44 in cmiles/_cmiles_rd.py (not elegant though, won't cover general valence issues):Regards,
Tobias
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