I have some rdkit code that calculates the Lipinski parameters for a given
rdkitmoleule.
I am working with someone who wants to port this code to java. I know very
little about swig or jython but wondering what the best way to accomplish
an equivalent functionality using rdkit within a java ecosystem would be.
Is there a jar file readily available for rdkit whereby one could write this
function in java . I did see some swig examples on the wiki
<http://code.google.com/p/rdkit/wiki/BasicJavaBuild>that did this from c
code...but I dont know how to apply that to my case.
My function uses the rdkit Chem molecule and Lipinski modules
def make_lipinski_dict(self):
# A Python Dictionary of functions from Lipinski module
lipinski_methods =
dict(NOCount=Lipinski.NOCount,NumHAcceptors=Lipinski.NumHAcceptors,NumHDonors=Lipinski.NumHDonors,NumHeteroatoms=Lipinski.NumHeteroatoms,NumRotatableBonds=Lipinski.NumRotatableBonds,RingCount=Lipinski.RingCount,NHOHCount=Lipinski.NHOHCount)
# Property Dictionary
prop_dict = {}
for name,function in lipinski_methods.items():
prop_dict[name] = func(self.rdkitmolecule)
return prop_dict
Thanks for your help
Hari
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