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These files only contain topology information and seem to be widely used in bio-molecules simulations.
See here for a description: https://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix…
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Certain compounds are isotopically enriched with a specific isotope, but at non-specific atoms. It would be helpful for these to be understood in their most commonly drawn format.
# Example 1
Iothala…
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When processing the attached molfile of a metal carbene complex, OpenBabel reports the sum formula incorrectly as C13H14BrF6N5PPt instead of correct C13H13BrF6N5PPt (using the stand-alone OpenBabel …
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http://chemwiki.scc.kit.edu/main/mediawiki/Molecule:100508
I wanted to midify the structure of BIH as it looks a bit odd (older version of ketcher) and Laura added it to a publication page where it…
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For the 1.0 release all previously deprecated functionality can be removed. They should be identifiable in the code base via a `DEPRECATED` in the docstring or a `DeprecationWarning` that is raised.
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**Steps to reproduce:**
1. Send POST request to https://lifescience.opensource.epam.com/v2/indigo/convert
with following payload
`{"struct":"\n\n \n \n \n \n …
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```
DCD trajectory support is needed for native NAMD support. Unfortunately, DCD is
a very complicated format.
I guess the easiest would be to copy vmd* from the gromacs sources and change
the func…
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Hi again!
Well, I fell in love with should() and Conditions in combination with soft assertions and almost got rid of all asserts in my project. The only situation in which I still need a JUnit asser…
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It is now possible to display the atom numbers on the molecule
![image](https://user-images.githubusercontent.com/1484241/216672215-a3efd9b2-cc48-410f-abaa-e04b621dbdb4.png)
It would be nice to …
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The job dialog consists from two parts.
1. part is used to configure inputs taken from fragalysis and currently is hardcoded for each individual job (inputs)
2. part is autogenerated using react-jso…