Dear Jose Manuel, I'll look into exposing that functionality more conveniently in both the C++ and Python layers. You'll have to wait until the next weekend, though... :-)
The repository on SourceForge is very outdated; all source code has been moved to Github long ago: https://github.com/rdkit/rdkit/blob/master/Code/ForceField/MMFF/Params.cpp https://github.com/rdkit/rdkit/blob/master/Code/ForceField/UFF/Params.cpp Cheers, p. On 21/10/14 10:48, Jose Manuel Gally wrote: > Dear rdkitters, > > I found the parameters for bond lengths and angles for the UFF force > field : > http://sourceforge.net/p/rdkit/code/HEAD/tree/trunk/Code/ForceField/UFF/Params.cpp > > Is there a way to retrieve these values and use them in a python script? > I could not find any hint in the docs : > http://www.rdkit.org/Python_Docs/rdkit.Chem.rdForceFieldHelpers-module.html > > If not, I believe this is possible in C++ ? Will this feature be > available in the python implementation in the future? > http://sourceforge.net/p/rdkit/mailman/message/32880156/ > > Also, I could not find the parameters for MMFF94. Could someone tell me > where they are? > > Thank you! > > Jose Manuel > > ------------------------------------------------------------------------------ > Comprehensive Server Monitoring with Site24x7. > Monitor 10 servers for $9/Month. > Get alerted through email, SMS, voice calls or mobile push notifications. > Take corrective actions from your mobile device. > http://p.sf.net/sfu/Zoho > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Comprehensive Server Monitoring with Site24x7. Monitor 10 servers for $9/Month. Get alerted through email, SMS, voice calls or mobile push notifications. Take corrective actions from your mobile device. http://p.sf.net/sfu/Zoho _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
