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Add option to control running time per molecule

Open FanwangM opened this issue 3 years ago • 0 comments

The current implementation does not support controlling the maximum time for each molecule. But there are some cases that PaDEL is not capable of computing descriptors because of force field restrictions. In order to overcome these issues, adding a flag to control the running time for each molecule seems a good choice. Thanks for reviewing the codes.

FanwangM avatar Mar 10 '22 17:03 FanwangM