Cheminformatics, Chemoinformatics, Python, Quantum, Chemistry.
as a good initial guess from SMILES and then I use Psi4, a quantum mechanical software that will optimize the geometry of the ligand. So let’s get into it. First you can conda install psi4: conda install -c psi4 psi4 Next we need a ligand where we are going to optimize the geometry. Let’s look at