- Jul 19, 2024
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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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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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