ASA calculations - JChem vs. Marvin

There appear to be differences in the calcuated values for ASA+,ASA-,ASAH & ASAP between Marvin and JChem for Excel.  For example:

SMILES: C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl

From Marvin:

ASA = 423.96
ASA+ = 206.88
ASA- = 217.07
ASA_H = 358.57
ASA_P = 65.39
 at pH 7.00

From JChem:

Formula used:	Value
=JCChemicalTerms(F3,"waterAccessibleSurfaceArea('7')")	434.32
=JCChemicalTerms(F3,"ASAPlus('7')")	206.76
=JCChemicalTerms(F3,"ASANegative('7')")	227.56
=JCChemicalTerms(F3,"ASAHydrophobic('7')")	360.84
=JCChemicalTerms(F3,"ASAPolar('7')")	73.48

 

Could you help clarify this.

 

Separately - the values that show up in Excel are strings - can I modify the JCChemicalTerms to include a format (number w/ XX decimal places).

 

thanks.

Thanks for the report, we are still investigating ....

 

Possibly this will be fixed in 5.12 release.

Will be fixed possibly in 5.12 release.

Viktor

Tested with the 5.12 release candidate and the issue is no longer reproducible.

Viktor