- Feb 01, 2024
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Xavier Robin authored
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Xavier Robin authored
This is made possible now that we have a CreateBU function.
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Xavier Robin authored
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Xavier Robin authored
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Xavier Robin authored
It turns out for some reason we were reading them from chains, based on the ChainType of the chain. This prevented extracting anything from legacy PDB files and didn't match the documented behavior in the action. Now extraction is based on the IsLigand flag only, and documentation is consistent throughout. Behavior on PDB files is tested.
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Bienchen authored
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Studer Gabriel authored
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- Jan 31, 2024
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Studer Gabriel authored
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Bienchen authored
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- Jan 29, 2024
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Studer Gabriel authored
previously this was done with residue ChemClasses. This is set by the compound library anyways during processing when loading a structure. The problem: when we suddenly need info on chemical components for stuff that is in the SEQRES but nowhere resolved in the structure. I really tried hard to avoid the requirement for the compound library in mmcif writing but there seems no way around.
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- Jan 25, 2024
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Xavier Robin authored
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Bienchen authored
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Studer Gabriel authored
When defining custom mmCIF entities, we should check for valid input using the latest mmCIF dictionary
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Bienchen authored
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Studer Gabriel authored
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Studer Gabriel authored
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Bienchen authored
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Xavier Robin authored
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Xavier Robin authored
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Bienchen authored
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- Jan 24, 2024
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Studer Gabriel authored
Information from https://www.iucr.org/resources/cif/spec/version1.1/cifsyntax
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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 23, 2024
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Studer Gabriel authored
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Bienchen authored
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Bienchen authored
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Studer Gabriel authored
Available as MMCifEntityDesc objects in MMCifInfo
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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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