sharedata-to-reproduce-LACL

You can download datasets used in the paper and extract the zip file under <code>./data</code> 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.QM9<code>qm9_all.pickle</code><br>List of dictionaries with properties. One dictionary corresponds to one molecule. It also contains cartesian coordinates of MMFF conformations and MMFF potential.<br><code>qm9_all_cgcf.pkl</code><br>List of rdkit molecules with cartesian coordinates of CGCF-ConfGen conformations. They were calculated by the official implement of CGCF-ConfGen.QMugs<code>QMugs_20_energy.pkl</code><br>List of dataframes containing identifiers, properties, SMILES, and rdkit mols with less than or equal to 20 number of heavy atoms.<br><code>QMugs_20_energy_mmff.pkl</code><br>List of rdkit molecules with cartesian coordinates of MMFF conformations. They were calculated by rdkit MMFF optimization.<br><code>QMugs_20_energy_cgcf.pkl</code><br>List of rdkit molecules with cartesian coordinates of CGCF-ConfGen conformations. They were calculated by the official implement of CGCF-ConfGen.<code>QMugs_{num}_energy_test.pkl</code><br>List of dataframes containing identifiers, properties, SMILES, and rdkit mols with <code>num</code> number of heavy atoms. <code>ex</code> means mols with more than 40 heavy atoms<br><code>QMugs_{num}_energy_mmff.pkl</code><br>List of rdkit molecules including <code>num</code> number of heavy atoms with cartesian coordinates of MMFF conformations.