Hi, I have a mol2 file: https://gist.github.com/filipsPL/0b936f4d416bdc45ebea
There are three apparently separate molecules inside. But I'm not able to separate them. obabel -m doesn't solve the problem. I've tried to do it in python with pybel, but I don't know how to exactly code it (it is not the simple case as described here: https://openbabel.org/docs/dev/UseTheLibrary/PythonExamples.html#split-an-sdf-file-using-the-molecule-titles) In pybel I can see that the molecules are actually separated somehow: from pybel import * mol = readfile("mol2", "ligand.mol2").next() print mol result is: [Rh](N)(N)(N)(N)(N)N.[Rh](N)(N)(N)(N)(N)N.[Rh](N)(N)(N)(N)(N)N so my question is: how to separate this mol2 file into separate components? python or shell methods are acceptable. thank you for any tips, Filip -- Filip Stefaniak Uptime: 13185 dni 16 godzin W lodówce ma 8.8stC, na działce w sadku 12.2stC ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
