- 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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Studer Gabriel authored
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Studer Gabriel authored
The reason for removing MATCH and IDENTITY is to only have matrices which are also available in the parasail library. This simplifies the usage of parasail as a drop-in replacement. To be honest: I doubt that anyone used these matrices.
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- Jun 20, 2024
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Studer Gabriel authored
The trace directionality for the internal coordinate system was established in a recursive fashion. This likely caused filling up stack memory for very large polymers with large recursive depth. The fix implements the same functionality in a non-recursive fashion.
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Studer Gabriel authored
They have the exact same quaternary structure in the end... This definition has been generalized to: if there are no contacts observed, QS-score is 1.0 if the scored structures have the same stoichiometry, 0.0 otherwise. This becomes a bit more abstract for higher order complexes but in principle they still have the exact same quaternary structure if they match in stoichiometry but have no single contact.
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- Jun 19, 2024
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Studer Gabriel authored
The score is simply not valid and returning 0.0 as done before is incorrect. Delegates further treatment of the problem to the caller which might want to say: if both structures are monomer, I still give it a value of 1. Or, to extend that definition, if I reproduced the correct stoichiometry, I still give it a value of 1.
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- Jun 18, 2024
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
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- Jun 12, 2024
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Studer Gabriel authored
Parasail: https://github.com/jeffdaily/parasail It's faster than the pairwise sequence algorithms we have in OpenStructure. However, the main reason to check out another solution is the fact that OpenStructure may return suboptimal alignment results. This is a result of how the dynamic programming table is built. If for a certain cell in the dynamic programming table a match state and insertion state score equally, match is preferred. There is a chance that we would get a better score later on if we would stick with the insertion state (gap open penalties vs. gap extension penalties). Not sure if this will be fixed in the near future.
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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
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Xavier Robin authored
This is in order to be consistent with the behavior of the Scorer
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Xavier Robin authored
This avoids clashes between lDDTScorer classes in ost.mol.alg and ost.mol.alg.lddt.
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Xavier Robin authored
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