sharedata-to-reproduce-LACL

You can download datasets used in the paper and extract the zip file under ./data folder in the code base repository https://github.com/parkyjmit/LACL. Both QM9 and QMugs should be saved in the folder under their name. Conformations of all the data is pickled after preprocessing.QM9qm9_all.pickle List of dictionaries with properties. One dictionary corresponds to one molecule. It also contains cartesian coordinates of MMFF conformations and MMFF potential. qm9_all_cgcf.pkl List of rdkit molecules with cartesian coordinates of CGCF-ConfGen conformations. They were calculated by the official implement of CGCF-ConfGen.QMugsQMugs_20_energy.pkl List of dataframes containing identifiers, properties, SMILES, and rdkit mols with less than or equal to 20 number of heavy atoms. QMugs_20_energy_mmff.pkl List of rdkit molecules with cartesian coordinates of MMFF conformations. They were calculated by rdkit MMFF optimization. QMugs_20_energy_cgcf.pkl List of rdkit molecules with cartesian coordinates of CGCF-ConfGen conformations. They were calculated by the official implement of CGCF-ConfGen.QMugs_{num}_energy_test.pkl List of dataframes containing identifiers, properties, SMILES, and rdkit mols with num number of heavy atoms. ex means mols with more than 40 heavy atoms QMugs_{num}_energy_mmff.pkl List of rdkit molecules including num number of heavy atoms with cartesian coordinates of MMFF conformations.