Somedays ago, I wanted to use molecular signature descriptors. But the descriptor can’t calculate from RDKit. ref. http://pubs.acs.org/doi/abs/10.1021/ci020345w It was implemented in CDK. Hmm, CDK,,, Java library, I’m not good at JAVA :-/. I found old, but good information from CDK news and noel’s blog! URL is following https://www.redbrick.dcu.ie/~noel/CDKJython.html Jython is one of solution. IContinue reading “Call CDK from Python”
