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MobleyLab / benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
BSD 3-Clause "New" or "Revised" License
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The SDF files for charged compounds aren't listing the formal charges of the atoms #68

Open guoweiqi opened 5 years ago

guoweiqi commented 5 years ago

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

davidlmobley commented 5 years ago

Interested in putting in a PR to fix?

guoweiqi commented 5 years ago

Attempted fix here:

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