Same as #30 but the PR is opened from upstream repository instead of fork#32
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…ng iteration loops
…cript and moved the function to helpers.py and removed the use of numba jit, if the algorithm slows down, we can reintroduce but the fucntion is not complicated to get help from jit compilation:
…py apis to the latest version
…g internal fucntions private
…used to caclulate center of mass
…ed_gloabl function
…to help in understanding the workflow of the program
… be interacting with MAWS algorithm.
…generated but manually verified and tested locally on CPU, responsibility for correctness of test lies with @siddharth7113
Accidentaly pushed the LIG.lib file in data/
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Accidentaly pushed the LIG.lib file in data/
…oving unnecessary files from gitignore
…to siddharth/pr-clean
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@fkiraly ready for review, tests are working (atleast parts of it) helped me find a bug in structure.py but currently run.py and test_run.py needs to be reviewed. |
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Previous comments in #30 |
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@fkiraly I would recommend merging this branch, we might not be able to do complete review of this state of PR, but i have done some black-box testing and the branch is much faster than the current main, and have been tested with 3 different proteins , with good results, we can keep improving things from there on, or revert back if something breaks extensively. |
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This was referenced Mar 20, 2026
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See PR #30 for more details.
This PR is open to check if ci runs on the repository.