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Description of Bioinformatics major should be:
The Bioinformatics major offers rigorous, interdisciplinary training in the rapidly growing and evolving field of bioinformatics within the Division o…
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I opened this issue to discuss if and how to split the new Lomap code developed so far.
(1) As discussed by emails Lomap should work as terminal application and API. I decided to merge these two par…
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Will the current version of NWCHEM not be updated?
There is an article in Chemical Reviews, _From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape._
Very Best Regards!
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@nichtich
Is perhaps the [dfg/dfg-2020.concepts.csv](./dfg/dfg-2020.concepts.csv) hierarchy incorrect?
As I was going over it in https://github.com/tibonto/DFG-Fachsystematik-Ontology/issues/1
I…
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**Describe the bug**
This would seem to be a bug with CREST rather than xtb, but there's no repo for that, and it might also relate to the GFN2 energy levels.
I've been looking at the computed ens…
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Thanks to #432 we have now access to info on the topic of various articles and journals using MeSH.
The goals of this Issue are:
- [x] Inspect the MeSH topics and identify the best candidates fo…
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Use this form to register a new ontology with the OBO Foundry. Please read the instructions provided here:
http://obofoundry.org/docs/NewOntologyRegistrationInstructions.html
## Ontology title
On…
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Should be "computational". I discovered this because I searched for "compuational-chemistry" by mistake :).
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I believe this to be a bug with Vina 1.2
Environment Information
Vina: 1.2.3
OS: Centos 7.6
Data set: https://github.com/gkxiao/very-negative-vina-score
Expected Behavior
pose_1.pdbqt is a dock…
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Recently I have tried to generate different molecule from the chemical formula
I have compiled MAYGEN using mvn, compiled successfully. However, output sdf coordinates are all zero.
Same is true for…