- Mar 29, 2023
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Xavier Robin authored
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Xavier Robin authored
Behavior was made more consistent. Methods are now available on all the (Atom|Residue|Chain)(Handle|View)s, including in Python, and documented. A hash code is an `unsigned long`, and requesting it on an invalid handle raises an `InvalidHande` exception. In practice, the following was implemented: - Exported to Python for ChainHandles - Added method on ResidueViews and ChainViews (including Python export) - Raise InvalidHandle error on ResidueHandle (was: return 0) - Explicitly check validity of ChainHandle (although behavior was to throw an error even without explicit check) - Changed return value from `long` to `unsigned long` on Atom(View|Handle)s.
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Xavier Robin authored
GetPrev() or GetNext() may return invalid residue handles. It is unclear what happens next, find() may simply (hopefully) find nothing, however this feels unsafe. This fix guards against this possibility by checking for handles validity before giving them to find().
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- Mar 28, 2023
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Xavier Robin authored
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- Mar 24, 2023
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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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Studer Gabriel authored
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Studer Gabriel authored
Simon found issues when reading and writing CONECT statements in PDB io and provided code to fix it. yay Reading: OpenStructure did not read CONECT statements at all. By default, it still doesnt. Many PDB files out there don't provide these statements and we really don't want to rely on them. We rather want to assign connectivity based on the chemical component dictionary from the PDB. However, a valid use case are novel compounds that are not in the component dictionary. Reading connect statements can now be enabled in the pdb reader through the IOProfile. This may give issues in processing after reading. OpenStructure implements processors that are responsible for connectivity. Now that we build some of the connectivity already at the reading stage, this might cause trouble. To remedy most of the nightmares that can come out of that, the processors can now optionally skip connectivities between Hetatoms. Writing: That was a plain bug when writing CONECT statements for bond orders > 1.
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- Mar 23, 2023
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Studer Gabriel authored
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Studer Gabriel authored
PDB announced they're running out of three letter codes for compounds and switch to longer names soon. This commit ensures that OpenStructure is ready for that switch.
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Gerardo Tauriello authored
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- Mar 17, 2023
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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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- Mar 16, 2023
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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 may be necessary in case SDF ligands have the same chain/residue number, which can happen with some input.
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- Mar 13, 2023
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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
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Xavier Robin authored
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Xavier Robin authored
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- Mar 10, 2023
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Xavier Robin authored
This should clarify what the binding site.
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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
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- Mar 09, 2023
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Studer Gabriel authored
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Studer Gabriel authored
Enables the full scoring experience with CAD score
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Studer Gabriel authored
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Studer Gabriel authored
- Tell the user that biounit indices are 0-based - More info in output on what chains are actually processed
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Studer Gabriel authored
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Studer Gabriel authored
Corrupt residues may have some properties missing => Select("peptide=true") may give an empty view.
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Studer Gabriel authored
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Studer Gabriel authored
Avoids issues in query language when funky characters appear in chain names
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Xavier Robin authored
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Xavier Robin authored
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