MRMOX For Python 3.7 - Updated version for use with the new CSD 2020 release. MERCURY based CSD Python API scripts that determine oxidation states for transition metals in crystal structures. The process is as described in "Automated oxidation-state assignment for metal sites in coordination complexes in the Cambridge Structural Database". For details, contact: Matt Reeves m.g.reeves@outlook.com Download: MRMOX_3.zip This article was published on 2024-08-30
