October 27, 2018
The input/output database structure now has one additional hierarchical level: Meta-tranches.
This means that there are now four hierarchical levels:
- Meta-tranches
- Tranches
- Collections
- Ligands
Since each level can contain 10⁴ to 10⁶ elements, this means that the current architecture is able to handle 10¹⁶ to 10²⁴ ligands, which is more than can be screened in even the far future. Therefore, also regarding this aspect VirtualFlow is ready for exascale computing age.