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Hey,
Kekule.js is amazing and I'm wondering why haven't come across it earlier. Thank you for creating and maintaining Kekule.js!
The procedure mentioned [here ](http://partridgejiang.github.io/Ke…
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With this ```x.smi``` file: ```O=C(O)CCCCC``` I run this command:
```
obabel -i smi x.smi -o xyz -O x1.xyz --gen3d
```
The produced outputs are a little bit different with every run:
```
$ dif…
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### Bug description
I am not possible to create a system of 3 polymer chains each with 500 units. The calculation takes a long time and is not finished even after 72 hours.
### To reproduce
The …
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Hi! I'm new to MolecularGraph.jl. Does it currently support a function to convert a GraphMol instance into a SMILES string?
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Hi, I would like to contribute to torchdrug but the papers and features implemented seems through, is there any issue that needs to be resolved or paper to be implemented? Also to be aware of the othe…
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Hangout (#363) took place. Thanks to everyone for giving up their time. Timezones are a challenge, but feel free to have franchised discussions separately - but please just report back here any though…
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A decision has been made to add sound to this sim. Here is the checklist, taken from the tambo repo, that is generally used to guide this process:
- [x] Create a sound design document and work wit…
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Canonicalization requires an input molecule whose double bonds will not give rise to DIME. There should be a function that selects atoms such that the resulting molecule is incapable of DIME.
A thu…
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Sometimes the model generation will stall after
```
Summary of Model Enlargement
---------------------------------
Added 1 new core species
[CH]=C=C=C(C)C=C=C=C=C(28628)
Created 0 new edge s…
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References:
* https://en.wikipedia.org/wiki/Configuration_management
* https://en.wikipedia.org/wiki/Version_control
* https://en.wikipedia.org/wiki/Infrastructure_as_code
* [GitOps](https://www…
ghost updated
1 month ago