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Hello, many thanks for the development and maintenance of libcifpp!
I've noticed that `cif::pdb::reconstruct_pdbx` is very slow. E.g. on `7soy` mmCIF file from the PDB it takes < 0.2 seconds to par…
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**Describe the bug**
Ghidra is not able to load any PDB files due to library issues.
**To Reproduce**
Steps to reproduce the behavior:
1. Open a dll
2. In the top menu bar, go to File -> "Load …
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对于P450，除了底物以外，还有一个HEM，在蛋白pdb中，需要保留HEM作为杂原子吗
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We recently discovered your AI-HDX program on GitHub, and it has proven to be extremely valuable for our research. However, while following the instructions in MSA_embedding.md, we encountered an erro…
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wm_cluster_from_atlas.py crashes at this line saying `Killed`:
https://github.com/SlicerDMRI/whitematteranalysis/blob/f9c0ef672608095ef3ff36707053376892aeaeb7/whitematteranalysis/similarity.py#L17
…
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## Environment Information
Open Babel version: Open Babel 3.1.0
Operating system and version: CentOS Linux 7
## Expected Behavior
The converted .pdb file could be read by RDKit `Chem.MolFrom…
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I encountered an error while using this method: KeyError: 'XcXgXyXtXyXgXd'. So, I checked the result returned by the get_struc_seq method. The seq, which should store the original amino acid sequence,…
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I installed abfe_workflow, and picked one pdbbind entry, 3pe1, for test. When I ran using cli
cli-abfe -p 3pe1.pdb -l 3pe1_ligands -nr 3 -njr 8 -njl 8 -nosubmit -nogpu -nohybrid -o output
Unfor…
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Hi at all.
Thank you for your working on ConfuserEx. :)
I have a question.
My current version is 0.5.0-89-g5d9b9b0, I test with a my simple program with "agressive" and "generate debug symbols". In t…
mao75 updated
9 years ago
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Is it possible to modify parts of a PDB or rewrite it entirely with this? Browsing through the docs, it looks like it only reads PDBs.
The reason I ask is that I'm considering rewriting my C++ tool…