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graik
A Python platform for Structural Bioinformatics
Changed absolute path to relative path for biskit_dir, doc_dir and script_dir
This modifications allow for biskit to be installed by pip: * from github repository: `pip install https://github.com/graik/biskit` * from local folder: `pip install .`
the TrajProfiles class in trajectory.py does not change anything over ProfileCollection. Remove but verify integrity of testdata pickles.
The Delphi wrapper writes to STDERR or STDOUT when execution fails. This obstructs testing: ``` exe.reduce.Test.test_reduce .................................. ok exe.delphi.Test.test_delphi .................................. Delphi failed. Please check the program output in the field...
The `failed` method is triggered in all test cases despite "successful" finishing of the delphi run.
C++ Delphi versions do not seem to understand the radii.siz (default.siz) file used together with previous versions. The beauty (and shortcoming) of the old file was that it only assigned...
docker.py currently uses a hard-coded binary path. Convert to ExeConfig usage. See: https://github.com/graik/biskit/blob/d2d4965237163b16738a2a5d2180ee92525067c6/biskit/dock/docker.py#L64-L68
As evident from the test case. The result folder with all its content persists after the run.
Error log: Reduce version 3.23 Delphi version 7.0 test_bindingE (__main__.Test) bindingEnergyDelphi test (Barnase:Barstar) ... Re-building hydrogen atoms... executing: /home/parashar/software/reduce_3.23.130521.linuxi386/reduce -BUILD -Nterm2 -DB /home/parashar/software/biskit/Biskit/data/reduce/reduce_wwPDB_het_dict.txt /tmp/reduce_HvDdqn_in.pdb in folder: None input: None output:...
Hello Sir, I tried installing Biskit as below and am getting the Error: ``` (base) m992c693@alveo:~$ pip install biskit Collecting biskit Downloading biskit-2.4.3.tar.gz (20.5 MB) |████████████████████████████████| 20.5 MB 20.2 MB/s...
