pdbtbx
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douweschulte
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
I am seeing that this repo is getting some more interest recently, and it was suggested in a PR that maybe a discord could be good, for discussing specific implementations....
Trying to keep things a bit tidy, this issue is a feature request relating to #110 and #113 Here is the basics of the implementation: ```rust #[derive(Debug, Default)] pub struct...
As pdbML is also an option given by rcsb.org it would be really neat if pdbtbx can also support this format. One caveat however is that #99 should be fixed...
I have been working with a bunch of PDB files without a header, and found that the identifier isn't parsed since that comes from the HEADER records. A work around...
This is to address #125, where we pass in `ReadOptions` to the `open()` functions instead of just `StrictnessLevel` for future extensibility. - [x] PDB parser with `ReadOptions` - [x] mmCIF...
I started work on the `ReadOptions` system a few months ago. Currently, as it was pointed out in another issue (#124) I hadn't finished system. It would be great if...
EBI want to check how large the memory footprint the PDBTBX library is compared to CCTBX.
We have a few functions which are extremely long and deeply nested, I want to refactor these to be a bit more manageable. Example offenders, `open_pdb_raw` (I know that this...
I'm using pdbtbx to validate input PDBs in our [new frontend](https://wenmr.science.uu.nl) via wasm. While implementing it I've came acrross the `StrictnessLevel` which is a nice way to be more or...
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A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.