clogp calculator

Having a problem calculating clogp for exocyclic imine?





Doesn't work: CCOc4ccc(c3cc(OC)c1c(C)oc(C)c1c(=Nc2ccc(OC)cc2OC)c3)cc4


Works: CCOc4ccc(c3cc(OC)c1c(C)oc(C)c1c(=Cc2ccc(OC)cc2OC)c3)cc4








Any ideas?

Hi,





I have not managed to reproduce the problem for imine.





I wolud have some question.





1. Which version of logP calculator do you use?


2. Could you send the error message you obtained for imine?





Thanks,


Jozsi

Using JChem-3.0.11 on JDK-1.5.0_02





Code:





try {


logp_plugin.setMolecule(mol);


//everything OK up to here


logp_plugin.run(); // thows NPE here


clogp = deci_format.format(((Double)logp_plugin.getResult(LOGP,0)


...





Exception:





java.lang.NullPointerException


at chemaxon.calculations.pKa.setAnilinOrthoEffect(pKa.java:6486)


at chemaxon.calculations.pKa.setHBondTable(pKa.java:5198)


at chemaxon.calculations.Ionizer.initMsCalculation(Ionizer.java:1027)


at chemaxon.calculations.logP.calclogPNeutral(logP.java:1604)


at chemaxon.marvin.calculations.logPPlugin.run(logPPlugin.java:267)


at ChemProp.getLogP(ChemProp.java:135)


at ChemProp.write(ChemProp.java:122)


at ChemProp.<init>(ChemProp.java:51)


at ChemProp.main(ChemProp.java:196)

Hi,





I've managed to fix a bug.


I've a chat with our release coordinator. He says that the updated release can be expected in the next week.








Thanks,





Jozsi