On 21/06/2011 20:27, francois wrote: > I'm a new user of OpenBabel and I'm looking for any function in the > OBDescriptor C++ class to get the individual atomic logP values. > Thanks for your valuable help.
I think that is not available. You could look in groupcontrib.cpp, and .h to see how the calculation is done. The data, SMARTS patterns with attached values, are in data/logp.txt . Chris ------------------------------------------------------------------------------ Simplify data backup and recovery for your virtual environment with vRanger. Installation's a snap, and flexible recovery options mean your data is safe, secure and there when you need it. Data protection magic? Nope - It's vRanger. Get your free trial download today. http://p.sf.net/sfu/quest-sfdev2dev _______________________________________________ OpenBabel-scripting mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-scripting
