- Mar 24, 2023
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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
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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- 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 06, 2023
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Studer Gabriel authored
AFDB v4 files are invalid as there is a mismatch between _citation.id ("primary") and _citation_author.citation_id ("1"). This can now be read by setting fault_tolerant=True. In this case, a warning is logged and no authors are set.
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Xavier Robin authored
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Studer Gabriel authored
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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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