- Feb 17, 2025
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Studer Gabriel authored
They are outdated and need substantial updates
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Studer Gabriel authored
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- Dec 10, 2024
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Studer Gabriel authored
Key differences: - LigandScorer does not automatically extract non-polymer ligands anymore, ligand extraction must happen externally - LigandScorer performs cleanup of receptor structure 1) removal of hydrogens 2) removal of residues for which there is no entry in the PDB component dictionary 3) removal of residues that are not peptide linking or nucleotide linking according to PDB component dictionary 4) removal of atoms that are not defined for the respective entry in the PDB component dictionary. - Cleanup is Logged and available as output - compare-ligand-structures action does not support automatic extraction of ligands from PDB structures anymore. This feature still works if structures are provided as mmCIF. - compare-ligand-structures action adds receptor structure cleanup logs and input parameter in json output to improve reproducibility of results.
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- Oct 21, 2024
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Studer Gabriel authored
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- Sep 04, 2024
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Studer Gabriel authored
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- Aug 28, 2024
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Studer Gabriel authored
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- Aug 27, 2024
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Studer Gabriel authored
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- 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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- Jul 18, 2024
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Xavier Robin authored
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- Jul 01, 2024
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Studer Gabriel authored
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- Jun 27, 2024
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Xavier Robin authored
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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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- Jun 12, 2024
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Studer Gabriel authored
Parasail: https://github.com/jeffdaily/parasail It's faster than the pairwise sequence algorithms we have in OpenStructure. However, the main reason to check out another solution is the fact that OpenStructure may return suboptimal alignment results. This is a result of how the dynamic programming table is built. If for a certain cell in the dynamic programming table a match state and insertion state score equally, match is preferred. There is a chance that we would get a better score later on if we would stick with the insertion state (gap open penalties vs. gap extension penalties). Not sure if this will be fixed in the near future.
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- Jun 11, 2024
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Studer Gabriel authored
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- Apr 24, 2024
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Xavier Robin authored
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- Apr 05, 2024
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Studer Gabriel authored
Numpy support in C++ enabled features at two points: Efficient way of setting positions in entity handles or setting meshes in gfx.PrimList. Support for newer numpy versions would've required an effort to implement. As far as I know, no one uses these features (fingers crossed) so let's just dump numpy alltogether to simplify the build system.
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- Feb 15, 2024
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Studer Gabriel authored
Document default values for minimum peptide/nucleotide lengths
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- Jan 11, 2024
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Studer Gabriel authored
Minimum length for a chain in the target structure to be considered in chain mapping. The chain mapping algorithm first performs an all vs. all pairwise sequence alignment to identify "equal" chains within the target structure. We go for simple sequence identity there. Short sequences can be problematic as they may produce high sequence identity alignments by pure chance. BUT: if you're scoring peptides or short nucleotides, you really want to be able to reduce the default thresholds (pep: 10, nuc: 4)
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- Nov 28, 2023
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Xavier Robin authored
This updates the module versions to match the versions we currently use for the OST module on sciCORE.
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- Nov 09, 2023
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Studer Gabriel authored
There are two use cases for this parameter: 1) decide whether a chain mapping problem is actually solvable by naive enumeration and crash out if not 2) As a decision whether one should use naive enumeration or a heuristic approach for chain mapping. For the latter, n_max_naive meant the number of chains in the underlying structure. Now its number of possible mappings for both cases.
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- Oct 24, 2023
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Studer Gabriel authored
requested by Andriy. Computes all IPS metrics on a per-interface basis
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- Oct 23, 2023
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Studer Gabriel authored
requested by Andriy. Computes all ICS metrics on a per-interface basis
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- Aug 28, 2023
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Studer Gabriel authored
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- Aug 23, 2023
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Studer Gabriel authored
enable contact scores and separate dockq and per-interface qs scores
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- Jul 27, 2023
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Xavier Robin authored
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- Jul 24, 2023
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Xavier Robin authored
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- Jul 14, 2023
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Xavier Robin authored
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- Jun 05, 2023
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- May 26, 2023
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Studer Gabriel authored
Mainly for reporting in the compare-structures action residues are reported as strings in format: <cname>.<rnum>.<ins_code>, atoms are reported as <cname>.<rnum>.<ins_code>.<aname>. This changes behaviour of compare-structures and ost.mol.alg.stereochemistry (ToJSON functions of violation info objects for the latter).
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- May 24, 2023
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Studer Gabriel authored
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- May 11, 2023
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Studer Gabriel authored
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Xavier Robin authored
This sets up the compound lib upon calling import ost. It simplifies the ost_startup.py script accordingly. It is now possible to override the compound lib with an environment variable: OST_COMPOUNDS_CHEMLIB
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Studer Gabriel authored
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- Mar 13, 2023
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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
- Tell the user that biounit indices are 0-based - More info in output on what chains are actually processed
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- Mar 06, 2023
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Xavier Robin authored
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Studer Gabriel authored
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- Apr 21, 2022
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Studer Gabriel authored
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- Jan 26, 2022
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B13nch3n authored
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