Fix for #46 and updates to internal ligand loading#57
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amfaber wants to merge 2 commits intoHannesStark:mainfrom
Open
Fix for #46 and updates to internal ligand loading#57amfaber wants to merge 2 commits intoHannesStark:mainfrom
amfaber wants to merge 2 commits intoHannesStark:mainfrom
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The commit 'Fixed argument handling of "device"' should hopefully fix the bug in #46 and others. The other commit brings this repo up-to-date with my own changes to how ligand loading is done internally, which is now able to utilize the Multithreaded versions of SDMolSupplier and SmilesMolSupplier.