ToolPythonIntermediate RDKit from the ground up: water solubility from a molecule's structure caffeine = Chem.MolFromSmiles(smiles)df["mol"] = [Chem.MolFromSmiles(s) for s in df.smiles]m = Chem.MolFromSmiles(s)
ToolPythonIntermediate Rotations with scipy.spatial.transform: superpose two conformers mol = Chem.AddHs(Chem.MolFromSmiles("CC(C)Cc1ccc(cc1)C(C)C(=O)O")) # ibuprofen