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Currently, POVME3 only supports Python 2. Given Python 2 will no longer be supported in 2020, it would be helpful to update POVME3 to Python 3.
Is there any work in this direction? Would the mainta…
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We are going to test first cases of writing universal coordinates of gemstones
1.) Find a crystal PDB file of diamond with one unit or repeating units.
2.) Process the coordinates through a quantu…
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# 🚀 Feature Request
The function `optimize_acqf_mixed` in botorch/optim/optimize.py currently runs a sequential greedy optimization for q>1. Because of this, the function cannot consider inter-para…
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System specs:
Ubuntu 20.04,
Python 3.7
rdkit latest from conda.
The code is as follows:
```
results = Draw.MolsToGridImage(
self.hits[:k + 1], molsPerRow=2, subImgSize=…
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# Open TODO list
A collection of tasks to improve bioSyntax. Feel free to tackle any of these if you'd like to pitch in. If there's no name/ID beside a task, it's open :+1: If there's a name, find t…
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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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https://scholar.google.com/intl/en/scholar/inclusion.html
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### Describe the issue:
I'm trying to compile my Fortran code using `f2py`. For python\>=3.12, the meson backend is now the default. But meson/f2py cannot automatically find the generated .mod file…
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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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Hi Olle,
I'm one of Alex Greaney's students and working with Giuseppe Romano as well with deterministic phonon transport. Sorry to contact you like this, but I couldn't find your email and wanted t…