- Jul 22, 2024
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Studer Gabriel authored
Optimization has been improved by sampling several window sizes. The results come really close to LGA (avg diff of 0.16 GDT points when evaluation all CASP15 TS models). In the previous implementation, an error was thrown when number of positions was lower than the window size parameter. Now, the window size is just set to the number of positions in that case and the algorithm runs through. Special cases of only one or two positions are handled separately to produce sensible output.
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Xavier Robin authored
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- Jul 19, 2024
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Studer Gabriel authored
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Xavier Robin authored
This changes the CSV output file to list one model ligand per line, instead of one reference ligand.
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Xavier Robin authored
OST only reads the first model (_atom_site.pdbx_PDB_model_num) of an mmCIF file. This commit clarifies it in the doc, and adds a warning to the output if models are ignored.
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Xavier Robin authored
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- Jul 18, 2024
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Xavier Robin authored
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Xavier Robin authored
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- 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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