Last month, I posted topics about conformer generation code with rdkit. https://iwatobipen.wordpress.com/2021/01/31/generate-conformers-script-with-rdkit-rdkit-chemoinformatics/https://github.com/iwatobipen/rdk_confgen RDK_confgen can generate multiple conformers from molfile. This code generates conformers with MMFF94s forcefield. On the other hand recently open force field is very attractive package for these are I think. Fortunately OpenFF provides example code for conformer energy minimization as CLI tool.Continue reading “Conformer energy minimization with Openforcefield #OpenFF #RDKit”