- Jul 15, 2024
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Xavier Robin authored
Silences a Sphinx warning.
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Xavier Robin authored
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- Jul 12, 2024
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Studer Gabriel authored
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
Avoid confusion, as the editors don't come with context managers.
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Xavier Robin authored
All counts were reset to 0 by a call to NextMolecule(). Now we are displaying the data straight from the entity. Assumes an empty entity at the start.
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Xavier Robin authored
Added script-level info on progress; warnings upon crazy chain mappings; silenced Verbose logging about selections; generally increased verbosity.
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- Jul 11, 2024
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Xavier Robin authored
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- Jul 09, 2024
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Xavier Robin authored
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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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Studer Gabriel authored
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Studer Gabriel authored
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- Jul 03, 2024
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Studer Gabriel authored
This may cause trouble for downstream applications when called on the same entity several times. The result may be a generic property that marks a terminal residue which is not terminal anymore because the entity has been updated. This leads to a crash in the parameterization stage.
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- Jul 02, 2024
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Studer Gabriel authored
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- Jul 01, 2024
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Xavier Robin authored
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Studer Gabriel authored
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Studer Gabriel authored
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Xavier Robin authored
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Xavier Robin authored
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- Jun 28, 2024
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Studer Gabriel authored
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- Jun 27, 2024
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Studer Gabriel authored
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Xavier Robin authored
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Xavier Robin authored
Now we always have a warning on the deprecated doc with a link to the new implementation; and a note on the new implementation which starts with "this is the new implementation" rather than "XXX is deprecated".
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Xavier Robin authored
The breadcrumbs now correctly indicate the module hierarchy and can be used to determine imports. All the documentation for ost.* is now rooted on the base `ost` module for more clarity.
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Xavier Robin authored
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Xavier Robin authored
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Studer Gabriel authored
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Xavier Robin authored
ost.mol.alg submodules are now documented in separate pages. This should make it clearer what to import.
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Xavier Robin authored
This way we avoid making networkx a hard dependency on mol.alg.
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Studer Gabriel authored
parasail produces slightly different alignments for one test case
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- Jun 26, 2024
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Studer Gabriel authored
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Studer Gabriel authored
Use np.isnan instead of scipy.isnan. Starting from scipy 1.12 (or earlier), scipy.isnan was definitely deprecated. This made the SpearmanCorrel function silently return None which triggered a failing unit test that was reported by Andrius Merkys.
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Studer Gabriel authored
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Studer Gabriel authored
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- Jun 25, 2024
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Studer Gabriel authored
QS-score which is used as default target function for chain mappings. However, thats protein specific. As soon as nucleotides are involved, lDDT with an increased inclusion radius of 30A is now used in ChainMapper.GetMapping. It was a bit embarassing that lDDT mappings were about an order of magnitude slower than QS-score mappings. A specialized backbone only lDDT has therefore been introduced that uses matrix operations. This is not a replacement of the lDDTScorer. But it doesnt need to produce per-residue scores and doesn't need to deal with symmetries etc.
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- Jun 21, 2024
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Studer Gabriel authored
Must be enabled at compile time. It bends around the respective naive implementations in OST to their parasail counterpart. On one hand its faster and on the other hand it should fix potential suboptimal alignments which are reported in SCHWED-6266
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Studer Gabriel authored
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