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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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Hi,
I use rdkit.js to generate svg and I would like to attach a dom listener on atom (ellipse) to listen for clicks. But I can't identify the ellipse because it hasn't css class. However, bond (path)…
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Hi all. I hope everyone's well. An update on the paper (this issue closes #26).
The current draft is [here](https://github.com/OpenSourceMalaria/Series4_PredictiveModel/blob/master/Paper%20Submissi…
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Hello,
I successfully compiled Vina-GPU 2.1 on my Linux server and ran the docking for the test case receptor and ligand, but when I ran it for my interested receptor (2b6g_Protein_Model_1H.pdbqt) …
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Time: May 2nd (12 noon UK, 1pm EU, 11pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingtime.html?day=2&month=5&year=2023&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152&p7=770&p8=250&p9=196&p1…
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I want to try to simplify the way standard state corrections are incorporated in Yank, and was hoping to get suggestions from @luirink and @davidlmobley.
For generality, Yank uses the concept of "pha…
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NWChem has QM/MM capabilities that allow one to optimize the positions of all atoms (QM, Link atoms, MM Solute, and Solvent). When running a dynamics simulation with the QM/MM module the time evolutio…
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I have this "prologue" at the beginning of a function
```
HWY_ATTR bool foo(const double *data, const uint8_t *mask) {
namespace hn = hwy::HWY_NAMESPACE;
const hn::ScalableTag double_v…
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This thread collects declaration of participation to the [Ten Years Reproducibility Challenge](https://rescience.github.io/ten-years/). You can add your own declaration by adding the article your targ…
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I checked through the repo, and it seems that there is no documentation. Did I miss something? Perhaps you could provide some simple use case examples on the README so there is an idea of the kind of …