throw swig exception if vina error occurs by shazj99 · Pull Request #160 · ccsb-scripps/AutoDock-Vina (original) (raw)
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While doing large scale virtual screening using vina, the python process may corrupt frequently. The reason of corruption is the calling of exit() in C++ codes, so we add a swig runtime exception to throw it out instead of exit directly.
Hey, I'm wondering if there's any perspective to get this merged? This is a very useful fix for large scale virtual screening
In large virtual screening, we hope we can process all molecules in one single python process, and it is not very user-friendly if the process exits directly while encountering an abnormal molecule. This patch will throw an exception which can be caught and the process can continue.
@diogomart Can you share your thoughts and suggestions with me?
Sorry for taking so long. This is great 👍
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