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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…
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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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I tried to build with the following *FLAGS to optimize the build: `-flto=4 -Werror=odr -Werror=lto-type-mismatch -Werror=strict-aliasing`
Link-Time Optimization is a massively global compiler optim…
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The compilation of the source file ```ov/src/OVHeapArray.cpp``` from [pymol](https://github.com/schrodinger/pymol-open-source) version 2.4.0 never finishes.
Downstream [bug report](https://bugs.fre…
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This issue is posted based on a request to the submitter (Stuart Chalk) from the BIPM. The BIPM's use case is to unambiguously identify isotopes of atoms that are used in the definition of standards …
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There's three slightly different molecular structures that any one compound could have. I'm also aware that there is an intention of having different compound uuids to represent various states of the…
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https://github.com/cheminfo-js/spectra-data/blob/6e0aa367e450337ef6c38afbd4616cedec1fdfc6/src/NMR.js#L350
I don't think `getRanges` should return the cached value since the parameters to compute th…
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@lpatiny @djeanner, When the nmrRecord has more than one assignment to the same molecule (two or more nmredata). Should we have several instances of ranges for the same spectrum in order to avoid mixe…
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I want to do the calculations for the riluzole drug and carbon dioxide.
I drew the structure through wxMacMolplt software and then converted it to (file.inp) with optimization and DFT calculation.…