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throw swig exception if vina error occurs #160

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merged 1 commit into from
Jun 7, 2023

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shazj99
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@shazj99 shazj99 commented Nov 29, 2022

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.

@iprotsyuk
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Hey, I'm wondering if there's any perspective to get this merged? This is a very useful fix for large scale virtual screening

@shazj99
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shazj99 commented Feb 17, 2023

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?

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Sorry for taking so long. This is great 👍

@diogomart diogomart merged commit 6ce9d84 into ccsb-scripps:develop Jun 7, 2023
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3 participants