Dear all, For years, people have asked about running RDKit inside Avogadro (e.g., generating conformers with ETKDG instead of Open Babel).
The new Avogadro 1.94 release makes it much easier to download and install Python scripts - Avogadro hands off a SDF file, something happens and RDKit hands back a new SDF. i started a few quick scripts: https://github.com/ghutchis/avogadro-rdkit - ETKDG v3 conformer (soon this will generate a specified number of conformers and rank with UFF or MMFF94 .. also will add all conformer coordinates) - Generate canonical tautomer - Optimize with UFF or MMFF94 The scripts are tiny but useful - and most is boilerplate to pop up dialogs or set the menu item. I don't know how many people use Avogadro here, but I'm curious for suggestions on common "molecule building" tasks: - Full standardize(?) - Canonical conformer frame of reference? Thanks, -Geoff _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
