- Jan 23, 2024
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Bienchen authored
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Xavier Robin authored
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- Jan 22, 2024
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Studer Gabriel authored
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- Jan 21, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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Studer Gabriel authored
If all residues in a chain are saccharides in some form, the respective _entity.type should be "branched"
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Studer Gabriel authored
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- Jan 17, 2024
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Studer Gabriel authored
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- Jan 12, 2024
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Studer Gabriel authored
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- Jan 11, 2024
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Studer Gabriel authored
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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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Bienchen authored
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- Jan 10, 2024
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Studer Gabriel authored
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Studer Gabriel authored
Right now there is only a static constructor for polymer entities
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- Jan 09, 2024
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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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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 08, 2024
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Xavier Robin authored
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Studer Gabriel authored
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Studer Gabriel authored
uint8_t got interpreted as char, it's integer now
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- Jan 05, 2024
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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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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
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Xavier Robin authored
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Studer Gabriel authored
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Studer Gabriel authored
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- Jan 04, 2024
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Xavier Robin authored
Some ligands like YUT (in CAMEO 2023-12-30_00000023/8G9C) have a huge number of isomorphic mappings and cause CAMEO to run out of time in the scoring (and fail horribly). This allows to limit how much time is spent listing all the isomorphisms. 100000 (1e5) seems reasonable and ensures the scoring completes in minutes. Computing RMSD with SCRMSD is a bit faster and 1000000 (1e6) should be OK. New unassignment reasons are introduced as well.
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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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- Jan 03, 2024
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Studer Gabriel authored
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Xavier Robin authored
This was fixed in commit cd701347, seqres is now always read.
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