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**Describe the bug**
The `Molecule.from_iupac` function returns an empty molecule when `oeiupac.OEParseIUPACName(oemol, iupac_name)` fails rather than raising an exception.
**To Reproduce**
```
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In the admin channel, a few discussed a potential bug during running the COVID-19 workflows. It seems that single step can take up to minutes to be scheduled by the workflow-scheduler.
Some comment…
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This thread is for brainstorming ways in which we can find synergies between OpenMM and the Open Force Field Initiative.
cc: @j-wags @davidlmobley @andrrizzi @simonboothroyd
The [Open Force Fiel…
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As brought up by @chrisiacovella in a recent meeting, the SMILES --> 3d structure functionality does not generate the same 3d structure each time. I've dug around `openbabel` a little bit, but I haven…
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Specialized aspects for neuroinformatics, bioinformatives.
Neuroinformatics
- [x] Brain regions
Bioinformatics
- [x] Protein
- [x] Disease
- [x] Genes
- [x] Pathway
Cheminformatics
- […
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... on https://github.com/usegalaxy-eu/website/blob/master/index-cheminformatics.md, where https://jcheminf.biomedcentral.com/articles/10.1186/s13321-020-00442-7 can now be cited.
egonw updated
4 years ago
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/girke-lab/drugTargetInteractions
Confirm the follow…
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Hello,
just an inquiry, not sure if this could be a feature.
Deuterium labeling is used quite often in mass spectrometry and nuclear magnetic resonance (NMR) for compound identification of small m…
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**Description:**
DeepChem version: 2.1.1
Platform: Google Colab (notebook link: https://colab.research.google.com/drive/16kDQrl9Ja7Q0x1S_ZqwNvK60a3hKgjSq)
When following the DeepChem GCN To…
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Keeping track of my thoughts so we can come back to this:
### Current Implementation
Both `Topology` and `ForceField` have `aromaticity_model` attributes. These are set to `OEAroModel_MDL` by d…