tpsa implementation is different?

SELECT jc_evaluate('CC1=C(CSCCN/C(NC#N)=N/C)N=CN1', 'psa') FROM dual;


returns 114.19 using version 5.1.4.





However, if you use Peter Ertl's source code, it should return 88.89.





I remember we checked a while ago, jchem implementation is the same as Peter's program, but it seems no longer true.





Thanks.

I have moved this topic to a more relevant forum, my colleagues will answer soon.





Szilard

Hi,








The search of the difference is that  the sulfur atom is considered to be polar in this molecule.





We are going to fix this problem.








Thanks!








Jozsi