- Feb 06, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 05, 2024
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Studer Gabriel authored
Reduces insane amount of compiler warnings. Inheritance from std::iterator template was used to define traits of an iterator. Cool people define these traits directly nowadays.
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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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Xavier Robin authored
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Xavier Robin authored
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Studer Gabriel authored
That's the minimum length for a peptide chain to be considered in chain mapping
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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
DOD is water too! This must be written in the chem_comp category. Otherwise we're ending up with an invalid mmcif file. Instead of just hardcoding, we now add whatever monomer id we observe in any of the residues.
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- Feb 04, 2024
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Studer Gabriel authored
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Studer Gabriel authored
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- Feb 03, 2024
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Studer Gabriel authored
For predictable behaviour, providing MMCifWriterEntity objects has the following restrictions now: - Only allow MMCifWriterEntity of type polymer - All chains in ent that are of type polymer must be assigned to exactly one of these entity_info objects and must match the SEQRES (MMCifWriterEntity::mon_ids) - All chain names that are assigned to entity_info must be valid chains in ent
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- Feb 02, 2024
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Xavier Robin authored
Until now, the actions were failing with somewhat cryptic messages raised from arbitrary locations. This one should be more user-friendly.
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Bienchen authored
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Bienchen authored
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Studer Gabriel authored
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- Feb 01, 2024
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Xavier Robin authored
CreateBU always returns a valid entity. We already check if it's empty separately.
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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
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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