Use evaluateChemicalTerms' options within the MSketch Applet

Dear all,

I'm using cxcal in command line mode, with several options :

cxcalc --ignore-error -i MOL_ID majortautomer -H 7.4 -a -C -e -P -T

I'm trying to reproduce the same tautomerization with the MSketch applet. I manage to build the major tautomer at pH 7.4 by using evaluateChemicalTerms('majortautomer("7.4")'), but I can't find out how to set the other options.

I looked in the documentation but did not find any clear example or explanation.

Help will be welcomed :)

Cheers,

Patricia.

cxcalc --ignore-error -i MOL_ID majortautomer -H 7.4 -a -C -e -P -T

You can define the Chemical Terms expression as:

majortautomer("ph:7.4 protectaromaticity:true protectcharge:true protectestergroups:true protectdoublebondstereo:true protecttetrahedralstereo:true")

The relevant documentation page is: http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html#notes ; (find point 4.)

Zsolt