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0 charge for Hydrogens #29

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linpei26 opened this issue Nov 22, 2023 · 1 comment
Open

0 charge for Hydrogens #29

linpei26 opened this issue Nov 22, 2023 · 1 comment
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@linpei26
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Hi!
I am so happy to find this tool.
Here is a simple question:
I test espaloma_charge + antechamber on a small molecule but found charges were 0 for all hydrogens.
As a comparison, using antechamber alone assign positive charges to all Hs.
The SMILES is
CC(C)(C)c1ccc(cc1)c2nnc(o2)c3cccc(c3O)OC ZINC001252803730_1
Could you please take a look?
Thank you!

@mikemhenry mikemhenry added the bug Something isn't working label Nov 27, 2023
@mikemhenry
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@linpei26 Could you post the output of conda list? and also post the script you are using? Thanks!

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