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### Type of feature
🍕 Feature
### Current behavior
Right now we have a lot of anit-pattern logic in the app, which it would be great to remove it.
This is related to this issue: https://g…
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Hello!
I've been trying to use get_dynamic_contacts.py with a trajectory file produced with OpenMM software in DCD format. The topology file was generated with Amber ff19SB forcefield and OPC water m…
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Hi guys,
Just been reading the tutorial and nearly all the examples I can find of Kekule.IO.loadFormatData() uses the 'cml' type. I was wondering, is it possible to use the 'smi' type to load data in…
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In fixed-sized Viewer molecule are not scaled to Viewer size. It is not a problem for small molecule but for big only part of structure is display. Is is possible somehow to force scaling big (which n…
rmrmg updated
4 years ago
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The DrugBank Open Data datasets are available [here](https://www.drugbank.ca/releases/latest#open-data), and contains ~13K molecules that mostly cover approved drugs.
> The DrugBank Open Data datas…
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Idea of parameters :
```twig
{% set links = [
{ name: 'x', url: 'https://x.com/user' },
{ name: 'instagram', url: 'https://instagram.com/user' },
{ name: 'youtube', url: 'https://youtube.co…
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Hi, I am running the opt_example code on a multi-molecule system (liquid) and find the output save_traj output each molecular trajectory in different time steps, instead of combine all molecules in on…
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**Describe the bug**
No aromaticity is found in this molecule, `C1=CC2=CC3=CC=C4C=C1C2C34` :
![image](https://user-images.githubusercontent.com/540511/160053197-22ef5207-0a51-44d1-850b-47e10ae2598…
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HI @KangpingL @Mohamadshahir1 can you please post the shared, online sheet of all molecules in this project so far evaluated vs WDR91. We need an editable Excel sheet. This needs to be linked on the w…
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