Data set for evaluation of Python scripts for computation of Protein-Ligand Interaction Fingerprints

2YKI - protein-ligand complex , PDB ID 2YKI
   - 2yki_MOE.pdb complex with hydrogen added and energy minimized using MOE software (https://www.chemcomp.com/)
   -  ligand_2yki_MOE.mol2 and ligand_2yki_MOE.pdb - ligand structure with hydrogens prepered by MOE software (https://www.chemcomp.com/)

6EI5 - MD trajectory of the protein-ligand complex generated from PDB ID 6EI5
   - ref-min.pdb  minimized structure
   - ref.prmtop topology file
   - moe.mol2 - ligand structure in mol2 format
   - amber2namd2.dcd generated MD trajectory