- May 02, 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 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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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 16, 2023
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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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- Mar 10, 2023
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Xavier Robin authored
This should clarify what the binding site.
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- Mar 09, 2023
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Studer Gabriel authored
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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
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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Studer Gabriel authored
The previous error was a selection statement with no obvious connection to that problem. Default minimum lengths are 10 for peptide chains and 4 for nucleotide chains
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- Mar 03, 2023
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Studer Gabriel authored
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- Mar 02, 2023
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Studer Gabriel authored
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Studer Gabriel authored
In principle we have three types of structures in the scorer (terrible I know). 1) the actual strucures that are only molcked 2) the structures as they are used in the chain mapper (complete backbone) 3) same as 1) but stereochecked. The alignments required at this position are of category 3 but they were 2.
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Xavier Robin authored
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Studer Gabriel authored
This code is considered deprecated as of release 2.4.0. The new lDDT implementation has already been integrated into qsscoring.py/compare-structures. I prefer to leave this completely legacy.
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Studer Gabriel authored
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- Mar 01, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 28, 2023
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Studer Gabriel authored
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- Feb 22, 2023
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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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- Feb 21, 2023
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Studer Gabriel authored
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Studer Gabriel authored
Only the fast residue number alignment has the requirement of no insertion codes and strictly increasing residue numbers.
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Studer Gabriel authored
That was 1) strictly increasing (no idea why it was there in a first place) 2) no ins codes (The residue mapper is a dict which now has actual residue numbers as key - can handle insertion codes)
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