- May 26, 2023
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Xavier Robin authored
This is False by default and forces a single assignment for both RMSD and lDDT-PLI, based on RMSD. This can then be assessed in the scoring paper.
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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 25, 2023
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Xavier Robin authored
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Xavier Robin authored
A global chain mapping can now be enabled with --global-chain-mapping as a complement to the existing local chain mapping. This can be evaluated for the scoring paper.
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Xavier Robin authored
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Studer Gabriel authored
An ins code in the search ResNum caused a jump to the next residue. The assertion that should've catched this is optimized away with -O3. The new behaviour returns an invalid residue if the exact ResNum (including ins code) is not present in these cases.
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Studer Gabriel authored
Calls the currently preferred chain mapping method that should deal with most chain mapping cases in a reasonable runtime.
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Studer Gabriel authored
GetRepr identifies the best possible representation of a reference substructre in a model including chain mapping etc. It also enriches it with attributes/scores that are useful to analyse binding sites etc. Enforcing a global mapping fully defines the desired representation in the model but extracts it and enriches it with all the nice attributes of the GetRepr output.
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Studer Gabriel authored
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- May 24, 2023
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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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- May 12, 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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- May 11, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
This should have zero effect but you never know...
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Xavier Robin authored
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Xavier Robin authored
testutils.SetDefaultCompoundLib no longer needs to set the default compound lib explicitly, as this is handled by import ost. The method is still needed to check if a compound lib is available, and was accordingly renamed to DefaultCompoundLibIsSet.
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Xavier Robin 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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Studer Gabriel authored
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- May 10, 2023
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Studer Gabriel authored
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Studer Gabriel authored
Previously, a new chain got added at the first newline after $$$$. So if an sdf file ends with a newline, you got an unwanted empty chain.
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- May 09, 2023
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
That's the TMscore when using the other structure as reference
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Studer Gabriel authored
This is all done on the C++ level, so no intermediate files are required. Until proper testing, this features must be considered experimental.
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- May 05, 2023
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Studer Gabriel authored
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- May 04, 2023
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Studer Gabriel authored
Enables RNA comparison for simple chain by chain comparison. Possible to extend to multichain functionality as implemented in USalign.
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- 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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- Apr 21, 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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- Apr 20, 2023
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Studer Gabriel authored
OST writes invalid atom serial numbers if they exceed the PDB format limits. That's a feature not a bug. The new behaviour is that invalid serial numbers don't get parsed. Any processing function working with these serial numbers need to manually check for that. The only current effect is when reading CONECT statements. Atoms with invalid serial numbers are not connected.
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- Apr 19, 2023
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Xavier Robin authored
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