What — Track MolSysMT's planned PDBQT file/string and SDF file forms for DockingMT's Vina workflows.
How — The provider proposals are uibcdf/molsysmt#214 (PDBQT) and uibcdf/molsysmt#215 (SDF). DockingMT should revisit its ligand and receptor input path when those form conversions are available and tested.
Why — Vina consumes PDBQT for docking, while SDF is a common ligand exchange format. Keeping the form adapters in MolSysMT gives DockingMT a shared molecular-system representation and a visible upstream dependency.
This issue is a coordination pointer. The linked MolSysMT issues own the format contracts; docking-specific preparation and Vina integration remain DockingMT concerns. Both provider proposals are planned for post-1.0, not implemented.
What — Track MolSysMT's planned PDBQT file/string and SDF file forms for DockingMT's Vina workflows.
How — The provider proposals are uibcdf/molsysmt#214 (PDBQT) and uibcdf/molsysmt#215 (SDF). DockingMT should revisit its ligand and receptor input path when those form conversions are available and tested.
Why — Vina consumes PDBQT for docking, while SDF is a common ligand exchange format. Keeping the form adapters in MolSysMT gives DockingMT a shared molecular-system representation and a visible upstream dependency.
This issue is a coordination pointer. The linked MolSysMT issues own the format contracts; docking-specific preparation and Vina integration remain DockingMT concerns. Both provider proposals are planned for post-1.0, not implemented.