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The SDF files for charged compounds aren't listing the formal charges of the atoms #68

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guoweiqi opened this issue May 28, 2019 · 2 comments
Open

The SDF files for charged compounds aren't listing the formal charges of the atoms #68

guoweiqi opened this issue May 28, 2019 · 2 comments

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@guoweiqi
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example, butylammonium: https://github.com/MobleyLab/benchmarksets/blob/master/input_files/cd-set1/sdf/guest-1.sdf
@davidlmobley
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Interested in putting in a PR to fix?

@guoweiqi
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guoweiqi commented Jun 4, 2019

Attempted fix here:

#69

@j-wags j-wags mentioned this issue Aug 13, 2019
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@davidlmobley @guoweiqi