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Currently, we have an issue where some converted AMBER protein force field files contain the prefixe `protein-` while others do not, causing seemingly straightforward operations like bringing in the p…
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hi Partridge,
How do I load a smiles string? I followed this git hub issue: [link](https://github.com/partridgejiang/Kekule.js/issues/250)
```javascript
Kekule.OpenBabel.enable(() => {
…
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Dear all
I have realized that all the jobs I intended to run with the normal SHARC module have run (by accident). So, to be clear, I have set a path for pysharc to the pysharc bin and one for sharc…
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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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We're interested in enhancing the ML/MM method by including intermolecular interactions between the ML and MM regions of the system. There is some discussion on the slack channel for this about which …
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Is it necessary for small molecules to undergo conformer generation?
When utilizing the SDF structure of a small molecule, I believe that conformer generation may not be required.
Additionally, co…
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I remember this was supposed to be useful to the Avogadro integration somehow.
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At first glance, this might seem like biosynthesis and catabolism would be disjoint, however I don't think this is always true. It seems to me that it would be valid to have a process that catabolizes…
ukemi updated
4 years ago
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I was just wondering if there is a way to adjust the model to be less deterministic. I've tried adjusting the beams in the beam search, adding in functionality to adjust the temperature of the model a…
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nnist-pt-20230125
Nejilabs NIST Project Template
Description: Nejilabs NIST Project Template used to generate NIST projects along with a standardised design for README.md n…