cxcalc averagemolecularpolarizability fails

User c8f383e15d

25-10-2010 17:19:23


cxcalc fails to calculate averagemolecularpolarizability for the follwing SMILE string :

cxcalc averagemolecularpolarizability "[H]C1N4CC(=C([H])C([H])([H])[H])C5([H])(C1([H])C([H])(OC(=O)C([H])([H])[H])C2C(=NC3C2C([H])C([H])C([H])C3([H]))C4([H])C5([H])([H]))"

Timelimit exceeded. Try to increase timelimit with option [timelimit]

And then it keeps running ...





JChem 5.3.8, Ubuntu 10.04

ChemAxon e08c317633

26-10-2010 14:27:49

During polarizability calculation the 3D geometry of the structure is also calculated, and this leads to time limit (the error message comes from the 3D generator). We will examine how we can improve the speed of Generate3D on this structure.