On Friday, June 27, 2003, at 05:39 AM, Tommi Hassinen wrote: > and there is no algorithm to calculate the charges like the Gasteiger > one > for example. That's easy to solve using either Open Babel or JOELib. Both libraries will calculate Gasteiger charges. I could easily change the current code to pick up charges with the "synchronization" to OBMol. -Geoff