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XCA should be doing the downloading of files from the PDB. Including extracting event maps, if they were uploaded.
This won't be hard, just needs working out a few arcane details of where to fin…
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Hi,
Thanks for the amazing resource and tools.
I'm currently working with a script which iterates over a subset of the index instantiating each pinder system then processing further.
I seem t…
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This issue was originally created at: 2009-05-07 07:56:42.
This issue was reported by: `manni51`.
>manni51 said at 2009-05-07 07:56:43
The man page describes usage of `CCPDBFLAGS`:
An alter…
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I pasted this PDB in the pdb file: [6e08.pdb.gz](https://github.com/user-attachments/files/17080143/6e08.pdb.gz)
And this was the email message:
```
Check twice before you click! This email ori…
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Hi,
This application fails to read any PDB files with either of the following commands
`pdbex * factorio.pdb -o factorio.h`
`pdbex * ./factorio.pdb -o factorio.h`
![image](https://github.c…
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Hi!
Upon working with `ProteinFamilyDataset`, I ran into some issues due to multiple rotamers being present in the loaded PDB files.
First, and just in case, my code to load the data:
```pyt…
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Investigate the underlying problem with this behavior:
```python
>>> parmed.load_file(mm_data.ffs["dialanine.psf"], xyz=mm_data.mols["dialanine.pdb"])
... TypeError: parse() got an unexpected ke…
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**Describe the bug**
Loading a PDB in the GSC throws a bunch of read errors into the log file. It seems like the program may be expecting to find atoms named C, N, O, which are in the last column (th…
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```cmake
install (TARGETS edit edit_test edit_test_dll
DESTINATION "${CMAKE_SOURCE_DIR}/bin${LIB_SUFFIX}")
install (TARGETS edit_a
DESTINATION "${CMAKE_SOURCE_DIR}/lib${LIB_SUFFIX}")
install …
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# Bug report
### Bug description:
To be clear - this issue is just about running the Cython itself (i.e. pure Python code). It is not about compiled extension modules.
To reproduce
* Checkou…