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

Open guoweiqi opened this issue 6 years ago • 2 comments

example, butylammonium: https://github.com/MobleyLab/benchmarksets/blob/master/input_files/cd-set1/sdf/guest-1.sdf

guoweiqi avatar May 28 '19 19:05 guoweiqi

Interested in putting in a PR to fix?

davidlmobley avatar May 29 '19 19:05 davidlmobley

Attempted fix here:

https://github.com/MobleyLab/benchmarksets/pull/69

guoweiqi avatar Jun 04 '19 13:06 guoweiqi