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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
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Modify `smiles_to_antechamber` to allow optional use of protonation model #281

Closed davidlmobley closed 5 years ago

davidlmobley commented 5 years ago

Would resolve #280 .

@ChayaSt or @andrrizzi do you mind doing a quick check so we can merge? (A student of mine was trying to set up calculations on a bunch of neutral zwitterions -- +1 at one end and -1 at the other -- and ran into the issue where the desired compounds just came out neutral at both ends.)

davidlmobley commented 5 years ago

@andrrizzi can you merge? (Or address the test failure -- which is unrelated to this -- and then merge?)

andrrizzi commented 5 years ago

I can't merge until tests pass, but I don't know what's the problem here with the conda version. @jchodera is it possible to change the settings to allow merging even if Travis tests don't pass?

andrrizzi commented 5 years ago

Figure it out!