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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
