Robert Kirk DeLisle

## What does this PR do? 1. When KNeighborRegressor or KNeighborClassifier are run with a high-dimensional dataset, memory usage spikes and eventually caused an out of memory error and failure....

buffer overflow detected

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I'm currently trying to use AutoDock-GPU with an RTX-4090 and CUDA 12.6, and while the compilation completes without errors, I receive a buffer overflow error along with a core dump...

Using AutoDock GPU for large docking project

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I'm working on a project in which I would like to screen a very large number of structures with AutoDock. I have a good target structure with a well defined...

Documentation?

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Documentation through examples, the included presentation PDF, and the wiki are a bit sparse. While general use of AD is straightforward, interpretation of the output, conversion of output using Meeko,...