Difference API/command line tetrahedralstereoisomerscount

User ed9697d993

06-11-2012 11:14:41

Hi,


I'm encountering the following problem:


When calculating the number of tetrahedralstereoisomers via the API, I don't have the same results than via the command line for some molecules (attached).


Here is the command line:


tetrahedralstereoisomercount -T true Problems.smi


And here is the part of the code where I'm invoking the API (via jython):


for molecule in molecules:
        counter+=1
        plugin = StereoisomerPlugin()
        plugin.setMolecule(molecule)
        plugin.setStereoisomerismType(StereoisomerPlugin.TETRAHEDRAL)
        plugin.setProtectDoubleBondStereo(1)
        plugin.setProtectTetrahedralStereo(1)
        plugin.run()
        stereoisomerCount = plugin.getStereoisomerCount()
        print "%s %s" %(counter, stereoisomerCount)


I think the command line gives better results (Problems_command_line_count.txt) than the API (Problems_API_count.txt).


Am I forgetting something when using the API, or is it a bug?


Florent.


P.S: I'm adding a note that the structures of 32, 34 and 35 should have only 1
stereoform (Is the "bridged" section of these molecules difficult
to compute ?)

ChemAxon e49cf225c6

06-11-2012 11:59:15

Hi petronfl,


I moved the topic to the calculator plugins area. You will get a reply soon.

ChemAxon e08c317633

07-11-2012 13:42:34

Hi,


I get the same results whether I use cxcalc or the Java API (see the attached Java code and the output). I don't know why jython API returns different results.


Does the attached Java code return the correct results for you?


Zsolt

User ed9697d993

07-11-2012 14:37:43

I tried the java version, same wrong results (8, 8, 16 etc).


I think I must have deprecated Jar files or something.


I'll take a look at that.


Thanks for the help, dzatonyi & Zsolt !


Edit : That was it (I was using 5.8 jars). The problem persists for the 2.6.0.v0133 ChemAxon/Infocom Marvin Extensions Feature (KNIME) though. (That's where I was having the problem first, and I checked using the API)