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**Steps to Reproduce**
1. Put on the canvas following SMILES: `[#15]\[#15]\[#15]`
2. Press Add/Remove implicit hydrogens button
![image](https://github.com/epam/Indigo/assets/26869421/828aadec-e24e…
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When inputting this SMILES string: [NH-][C@H]1C[C@H](NC(OC(C)(C)C)=O)C1
The webtool returns this error: Prediction ERROR! Please submit an issue on GitHub with ID: ffbade4b0a82ef44195598db220bf988…
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***(1)*** Where can i find documentation for what CHL1, ASM, LSM, BSM, BENA, ... are in spica_top.json ? Some of them can be seen at https://www.spica-ff.org/forcefield.html but i cant find anythin…
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As a user I want to specifc molecule run all scenarios, except certain ones.
Use cases:
- This would allow for one scenario to be dedicated to the creation, preparation, verification, and distru…
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# Background
The epic covers the development of the docking plugin for Datagrok using the Autodock4 engine.
The discussion thread: https://datagrok.slack.com/archives/G01BZ4Y776E/p1698873693338189
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Hi @nilshoffmann @sneumann - we're having some difficult time to export *valid* mzTab-M files from `xcms`. Basically, we're not having any identification data and thus the *small molecule summary* (SM…
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A form that shows multiple row values in a single cell
- [x] Picks up cell renderers, such as a molecule renderer
- [x] Picks up grid color-coding
- [x] Adaptive resizing
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UMIs are mostly used to track single molecules and enables us to distinguish them amongst the different reads we got from an experiment. With them, we are able to not mark as duplicates identical read…
Poshi updated
1 month ago
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**Describe the bug**
I am trying to create gromacs toppologies of lipid bilayers. However, using the function Interchange.from_smirnoff() fails when trying to make a topology for popc. This fails w…
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**Summary**
Thanks for your brilliant work first!
In some cases, the angle of acceptor-hydrogen-donor in the **equilibrium state could not achieve 180°** especially in the **coarse grained** mod…