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[from TODO file]
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# Title
Rusteomics
# Abstract
The proteomics community created some exceptional toolboxes over the past years, like OpenMS, Pyteomics or mzR. Most of these toolboxes implement general computa…
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### A summary and discussion of the 19F NMR fragment screen approach towards the SARS-CoV-2 helicase, Nsp13.
### Current Objectives as of 11th March 2024:
**@TomkUCL:**
- [x] 1. Synthesis…
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The text of the page "Wastewater in Switzerland" needs to be updated as explained below. The changes have been reviewed by multiple members of the Beerenwinkel's group, including prof. Beerenwinkel.
…
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It would be good to toggle on or off real vs complex arithmetic.
Right now we (for the most part) treat everything as complex-valued, because the goal at the time was to allow for real-time electro…
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From https://github.com/mars-sim/mars-sim/issues/141, we briefly touched on the subject of science in a settlement.
How do we improve the modeling of scientific development on Mars ?
In mars-sim…
mokun updated
4 years ago
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Comment below with questions or thoughts about the [reading for this week's workshop](https://github.com/uchicago-computation-workshop/Fall2019/blob/master/10-17_Evans/Evans%E2%80%94Advance_Through_Su…
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**Hello All:**
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I am computing descriptors for a set of compounds using a code similar to the one shown below:
```
# create descriptor calculator with ALL descriptors
suppl = Chem.SmilesMol…
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Dear all, I just happened to notice that the ligand PF3 ([`phosphorustrifluoride.mol`](https://github.com/hjkgrp/molSimplify/blob/main/molSimplify/Ligands/phosphorustrifluoride.mol)) does not contain …
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This is a short summary on how to get started with PSI4 and Apple Silicon
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Overview:
- Python/Package management options:
- osx-arm64 conda-forge environment: https://github.com/conda-for…