Hi Rajarshi, > Hi, if I'm trying to generate partial charges for a series of unknown > molecules (i.e., I won't know whether they aromatic or not) do I need > to call the PEOE class followed by the PEPE class? Or can I just use > the PEPE class (since it appears to calculate the sigma charges > within it)?
How you say the PEPE method calculate internally the sigma charges but for the resonance structures which are resulting for the molecule in question. That means it takes any effect to calculate previously the sigma charge for the unknown molecules. So, you can use the PEPE class without to call the PEOE class. Detection previously of aromaticity is not significant important if at least the double bonds are there. The resonance method will try to find if it has some type of aromaticity. I hope that help to answer your question Best regards, Miquel ------------------------------------------------------------------------- Sponsored by: SourceForge.net Community Choice Awards: VOTE NOW! Studies have shown that voting for your favorite open source project, along with a healthy diet, reduces your potential for chronic lameness and boredom. Vote Now at http://www.sourceforge.net/community/cca08 _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
