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Please add badges to the journal table of contents to indicate the availability of source code and/or data to accompany a paper. This could go a long way toward improving the reproducibility of resea…
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[Hou, Tingjun, Junmei Wang, Youyong Li, and Wei Wang. “Assessing the Performance of the Molecular Mechanics/Poisson Boltzmann Surface Area and Molecular Mechanics/Generalized Born Surface Area Methods…
cramg updated
3 years ago
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"EPA’s Aggregated Computational Toxicology Online Resource (ACToR) aggregates data from thousands of public sources on over 500,000 chemicals. It is searchable by chemical name and other identifiers. …
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There is an idea by Zach to add more complex canopy chemistry and related processes (e.g., CRFs, soil processes, etc.) to canopy-app by use of python-based surrogate/ML tools to avoid computational sl…
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I want to spend a little time now learning about how pyscf works as a framework by which I can do computational chemistry exclusively using voice coding (me and GUIs don't get along well) and also to …
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As a followup on my PR #1709, there were tools in workflows I could not attach the correct tool_shed_repository to:
Topic | Tutorial | Tutorial name | Tutorial file name | Tool name [Tool id] t…
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**Is your feature request related to a problem? Please describe.**
The use of wavy wedge bonds may create some confusion when compared to the actual dashed 'down' stereochemistry bonds:
![image](htt…
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Improve exploration of the configurational space via parallel tempering. A good introduction
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Earl, David J., and Michael W. Deem.
"Parallel tempering: Theory, applications, and new perspective…
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If you want to become a reviewer for ReScience, please post your information here. The format is:
```
[name](github account link)
Scientific expertise - Language expertise
ORCID: [xxxx](http…
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```
{
"title": "Aggregated Computational Toxicology Online Resource",
"notes": "This resource is a link to the ACToR (Aggregated Computational Toxicology Online Resource) website by EPA, where da…