Dear CDK users, Reading cdknews1.2.pdf, I saw that it is possible to obtain a CDK-based stand-alone 13C NMR chemical shift predictor.
I downloaded cdk-core.jar, cdk-extra.jar, JNL.jar. The unpacking of predictorc.zip left me with a folder named org and a file named nmrshiftdb.csv. The five "ingredients" (cdk-core.jar, cdk-extra.jar, JNL.jar, nmrshiftdb.csv, org) are now at the same level in the same folder, along with an SD file (myfile.sdf) that contains a single molecule. I also have a working Java run-time environment (jre7 under Windows 7). What should I do in order to get a prediction of the chemical shifts? I tried a couple of probably stupid invocations that mixed java/PredictionTool/myfile.sdf but the error messages said that I am wrong in indicating to java the locations of the files it needs. How do you I run the JVM with at least 128 MB memory? Thank you in advance. Best regards, Jean-Marc Dr. Jean-Marc Nuzillard Institute of Molecular Chemistry CNRS UMR 7312 Moulin de la Housse CPCBAI, Bâtiment 18 BP 1039 51687 REIMS Cedex 2 France Tel : 33 3 26 91 82 10 Fax :33 3 26 91 31 66 http://www.univ-reims.fr/ICMR http://www.univ-reims.fr/LSD/ http://www.univ-reims.fr/LSD/JmnSoft/ ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
