Just came across the power mv output of descriptor calculation in an excel format,we have seen how to calculate the descriptor using the chemistry development kit,the same output can be generated on a excel sheet using jxl.jar, a Java API. Java Excel API is a mature, open source java API enabling developers to read, write, and modifiy Excel spreadsheets dynamically. The program works with cdk-1.3.4.jar and cdk-jchempaint-8.jar. Hope everyone is hacking their way across cdk ,please follow the blog and subscribe to the post, untill next time .wq:
Screenshot of the Descriptors in Excel
Nice!
ReplyDeleteHave you considered tilting the data, with the descriptors in columns? Also, for each descriptor class, you can request the descriptor labels, which gives a label for each value, rather than one label for each class...
i used this code most of your programs are saying some access issues that cannot access
ReplyDeleteorg.openscience.cdk.DefaultChemObjectBuilder;
org.openscience.cdk.interfaces.IMolecule;
org.openscience.cdk.io.iterator.IteratingMDLReader;
org.openscience.cdk.qsar.descriptors.molecular.BCUTDescriptor;
i used to run the program from folder above org folder
I am facing the same problem it cannot access the library i have put the cdk jar file in jre/lib/ext folder
ReplyDeletegenerated the excel file, but it only prints the top row. i think the second while loop doesn't get executed. what might be the problem? used cdk-1.4.1.jar...
ReplyDeletehai,hmmm will take a look into it, no issues with cdk-1.4.1....
ReplyDelete