We generated 3D conformation for each tautomer using its SMILES string. Small molecules can adopt a range of conformations, known as conformers, which are separated by barriers that vary from low to high energy. The goal was to generate an ensemble of conformers for each molecule and select the chemically meaningful lowest-energy one for quantum chemical calculations. To achieve that, we generated an ensemble of 100 conformations per molecule if the Number of Aliphatic Rings > 0, otherwise generated an ensemble of 10 conformations per molecule using ETKDG algorithm implemented in RDKit. ETKDG is a stochastic algorithm which uses the distance geometry approach to generate conformations while enforcing chirality/stereochemistry. Benchmarking studies have shown that ETKDG is the best-performing freely available conformer generator , . Each conformer was optimized using Merck Molecular Force Field (MMFF94) and the lowest energy conformer was selected for further analysis.