Hi All! I'd like to have a question for those who are more familiar with MMFF94 atom types : I'm running some tests for mmff94 bond length assignment in CDK and I faced with the problem that CDK doesnt find the sp3 C - sp3 N bond length parameter in simple amines like CCCCN.
Can somebody have a look at cdk/src/main/org/openscience/cdk/modeling/forcefield/data/mmff94.prm and find the (C N bondlength) record? Maybe I'm missing that somehow. Thanks, Daniel ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
