bmp192529

…izations and x_map I encountered an error in training my own model where some SMILEs strings contained atoms classified as SP2D by RDKit. In the end, it turned out there...

Update pdbqtformat.cpp to match Meeko PDBQT VDW radius

6

The current tool recommended by the AutoDock team for ligand preparation is Meeko. Currently, OpenBabel is able to produce pdbqt files extremely similar to Meeko, with the key difference being...

GPU utilization for one of four CUDA devices drops to 0% occasionally during huge batch dockings

10

**Describe the bug** In huge batch dockings we are running (~1-2 million ligands), the GPU utilization of each of our 4 NVIDIA GPUs will be around 100% initially, then drop...

Vorta Flatpak (edit: and RPM package) changes the icon of ALL other PyQt applications to the Vorta icon

6

Description: Simply installing Vorta as a Flatpak on Fedora Linux KDE Edition (this been happening since Fedora 41 as far as I can remember) changes the icon of ALL other...