tpsa implementation is different?

User 8139ea8dbd

28-02-2009 01:37:54

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.


ChemAxon 9c0afc9aaf

28-02-2009 05:04:16

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


User 851ac690a0

09-03-2009 10:34:20


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.