Data set for evaluation of Python scripts for computation of Protein-Ligand Interaction Fingerprints
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<pre><code>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 </code></pre>
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Zenodo创建时间：
2020-04-16
