On Jan 26, 2018, at 07:27, Sundar <jubilantsun...@gmail.com> wrote: > How to calculate the net charge of a molecule in openbabel?
The OBMolecule object has a method called "GetTotalCharge()": http://openbabel.org/api/2.3.0/classOpenBabel_1_1OBMol.shtml#ab78d46b60f04702fa6f450ef6f8dae62 Or, if you are using the pybel interface, use the '.charge' attribute: >>> import pybel >>> mol = pybel.readstring("smi", "[NH4+]") >>> mol.charge 1 Or, if you want it from the command-line, you can use the 'report' output format and look for the line starting "TOTAL CHARGE" % echo "[NH4+]" | obabel -ismi - -oreport - | grep "^TOTAL CHARGE" 1 molecule converted TOTAL CHARGE: 1 Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
