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Problem when loading TorsionDrive qcmol from QCA #55
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I can reproduce this with a few modifications. I think your suggested fix is good (it's actually somewhat confusing how this was working before). Could you post the output of |
Thanks for looking into this. I think this only broke recently, since the geometry in the qcmols seems now to be parsed as (natoms, 3) np.ndarray.
My version of Pydantic is 1.8.1, see attached file. |
Could you look at the changes in #59 and see if those will fix your issues? I think I found the same changes you did 👍 |
I can confirm this fixes #55. The fix also works with qcmols from OptimizationDatasets. For instance:
The oemol is returned successfully, however the rdmol fails due to another reason not related to this issue I think |
Hi folks,
please have a look at the following code:
Fails with the following error:
The test qcmol in the example should be fine and the number of symbols matches the number of coordinates. I think the offending line must be changed to something like:
Thanks,
Tobias
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