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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 2.4.1
Operating system and version: Ubuntu 18.04 - 4.15.0-43-gener…
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Maelstrom includes some categories that have no matches in GECKO such as lifestyle and the already-added reproduction.
~I'll make a full list of the new categories in the corresponding PR.~ Full li…
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**Describe the bug**
Some atomic primitive SMIRKS have inconsistent semantics in RDKit vs. OpenEye toolkit.
(Note: None of the specific primitives I'm reporting are used in `Parsley`, so this issu…
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I will start by saying I'm not sure if this is worth it at this point in the project, but this is definitely worth thinking about in the long run.
Right now, smirky keeps a list of chemical enviro…
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Those of us in the MD community would very much like to be able to take output from QM packages and take it directly into MD engines and chemistry toolkits we use. However, these typically require wha…
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I downloaded recently (less than a mont ago) RMG to get thermodynamics data.
Phenoxy radical is wrong.
I am not sure if your method uses Benson group additivity or Bozzelli corrections for radicals.
…
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1
Operating system and version: Ubuntu 18.04
## Expected Be…
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I think it's useful and important to consider alcohol when thinking about drugs, because alcohol is a drug, in the same way that ketamine, GHB and MDMA are drugs:
"drug - noun - a medicine or other s…
ghost updated
9 years ago
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**Describe the bug**
DrugBank_6182, when read by RDKitToolkitWrapper, creates a Molecule that when passed to OpenEyeToolkitWrapper's `to_openeye()` raises the exception "Programming error: OpenEye …