
    Alchemy comprises of 119,487 organic molecules with up to 14 heavy atoms, sampled from the GDB MedChem database.
    Molecular properties are calculated using PySCF's implementation of the DFT Kohn-Sham method at the B3LYP level
    with the basis set 6-31G(2df,p). The equilibrium geometry is optimized in three passes. First, OpenBabel is used
    to parse SMILES string and build the Cartesian coordinates with MMFF94 force field optimization. Second, HF/STO3G
    is used to generate the preliminary geometry. Third, for the final pass of geometry relaxation, the
    B3LYP/6-31G(2df,p) model with the density fittting approximation for electron repulsion integrals is used. The
    auxillary basis cc-pVDZ-jkfit is employed in density fitting to build the Coulomb matrix and the HF exchange
    matrix.

    