- Dec 23, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
- Oct 25, 2024
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Studer Gabriel authored
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- Jul 04, 2024
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Studer Gabriel authored
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- Jul 02, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
There was a collision of properties with same name that are set in OpenStructure energy minimization. If you did a sidechain reconstruction where the properties are set, then you attach some stuff to terminal residues, non-terminal residues still have the n_ter/c_ter property set. This crashed the parameterization of the energy minimization.
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- Feb 13, 2024
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Bienchen authored
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- Dec 11, 2023
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Studer Gabriel authored
pm3_argparse explicitely checks for expected output. That output may differ for different argparse versions. The fix reduces the checks to certain key elements.
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- Dec 08, 2023
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Studer Gabriel authored
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- Dec 04, 2023
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Studer Gabriel authored
The fixed unit test explicitely checks output that came from the Python argparse module. This output changed for newer versions.
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Bienchen authored
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- Nov 29, 2023
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Studer Gabriel authored
We observed slight discrepancies when running the tests on certain machines.
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- Nov 16, 2023
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Studer Gabriel authored
- Oct 30, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
Access OMF object by pos, length and chunk data - expert use only. Background for this development is a request by Andrew. He likes the idea of keeping AFDB outside Mongo in big data blobs. However, for each uniprot AC it's OK to store a couple of numbers => the numbers that are stored in the indexing mechanism of FSStructure server (pos, length, chunk). This can be quickly changed in case of an update without massive data shuffling. Accessing an OMF object from a cold data blob then requires to open the memory mapped data and ask the OS to jump to a certain location in that data blob. This avoids loading the whole indexing data if only a single structure needs to be loaded.
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- Oct 04, 2023
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Studer Gabriel authored
Sidechains and BackboneLists now use bond length and angle parameters that are extracted from a non-redundant set of high resolution X-ray structures. IC data from CHARMM36 was used before. The new parameters slightly improve sidechain modelling accuracy.
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Studer Gabriel authored
Modelling unit tests used a custom compound library. This compound library can't be loaded with latest OST anymore. It's safe to assume that the compound library which is required by ProMod3 does the job.
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Studer Gabriel authored
changes in OpenStructure CompoundLib required rebuild of existing dummy compoundlib
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- Jul 06, 2023
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B13nch3n authored
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- Jun 20, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Jun 06, 2023
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Studer Gabriel authored
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Studer Gabriel authored
- May 15, 2023
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Xavier Robin authored
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- May 04, 2023
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Studer Gabriel authored
The following issues were observed: - warning about non-writable directory which was set as IPYTHONDIR env var Not very surprising, it's a directory that lives in container space... - stale kernels I didn't investigate that one properly. It had something to do with bending around all Jupyter/IPython relevant directories to custom set directories in the image. Reason for doing that is potential Python modules that reside in user home of the host that get imported in the container. I removed the bending around with the full knowledge that the described problem may occur. - version updates Some changes related to different Python versions between old base image (Ubuntu 20.04) and the new one (Ubuntu 22.04).
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- Apr 24, 2023
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Studer Gabriel authored
nglview requires ipywidgets < 8
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- Apr 20, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Mar 28, 2023
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Studer Gabriel authored
adapt to changes in ost release-2.4.0 branch in conop processors
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- Mar 12, 2023
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Studer Gabriel authored
The Motif finder algorithm was designed to have a database of small motifs and search them in one target structure. Needs some changes for the use case of lots of larger structures in which we want to find 1 Motif.
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