JChem for XL surface area and geometry calculations

User 20bd12d8fe

28-08-2014 20:57:55


I've tried out various calculator plugins for an identical SMILES string both on chemicalize.org and in JChem for XL (Latest release, in XL 2007).

The logP, topology analysis, elemental analysis return identical values in each implementation of the calculators.

But, polar surface area, molecular surface area, and geometry parameters (Dreiding energy, volume, min/max projection area, z length) do not match in the two implementations.

Could you kindly advise what JChem functions I need to call in XL to fix this?

Thank you!


ChemAxon d51151248d

15-09-2014 12:50:01

Hi Ari, 

can you please send us some SMILES codes that caused problem for you so we can investigate the issue? 

Thank you,