MERRIFIELD RESIN import/export failure

I was able to import the MERRIFIELD RESIN through JChemManager 3.0.8 but it seems it was not correctly done, for when I try to export it the pseudo atom 'Pol' became 'Po' in the export sdf file :





source imported :





-ISIS- 02250509182D





11 11 0 0 0 0 0 0 0 0999 V2000


3.4791 0.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


4.1959 1.1125 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0


2.7739 1.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


2.0619 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


2.0588 -0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


2.7737 -0.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


3.4827 -0.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


1.3435 -0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


0.6215 -0.9653 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0


1.7587 -1.2666 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0


0.9232 0.1723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0


5 6 1 0 0 0 0


2 1 1 0 0 0 0


6 7 2 0 0 0 0


7 1 1 0 0 0 0


3 4 1 0 0 0 0


5 8 1 0 0 0 0


8 9 1 0 0 0 0


4 5 2 0 0 0 0


8 10 1 0 0 0 0


1 3 2 0 0 0 0


8 11 1 0 0 0 0


M END





export sdf :








-ISIS- 02230516572D





11 11 0 0 0 0 0 0 0 0999 V2000


4.9958 -2.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


5.7167 -1.6667 0.0000 Po 0 0 0 0 0 0 0 0 0 0 0 0


4.2864 -1.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


3.5702 -2.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


3.5671 -2.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


4.2862 -3.3224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


4.9994 -2.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


2.8477 -3.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0


2.1257 -3.7528 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0


3.2670 -4.0541 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0


2.4274 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0


5 6 1 0 0 0 0


2 1 1 0 0 0 0


6 7 2 0 0 0 0


7 1 1 0 0 0 0


3 4 1 0 0 0 0


5 8 1 0 0 0 0


8 9 1 0 0 0 0


4 5 2 0 0 0 0


8 10 1 0 0 0 0


1 3 2 0 0 0 0


8 11 1 0 0 0 0


M END





$$$$





Thanks for your help

Thank you for pointing this out. We will examine the problem.





Until then, I suggest to use the mrv format to store resin-containing molecules in the database. You can use the command line tool molconvert to do the conversion to/from molfiles if needed:





http://www.chemaxon.com/marvin/doc/user/molconvert.html





All the best,





Szabolcs

Hi,





We have fixed the bug.





You will not have to wait for the next major JChem release.





It will work well in the bugfix release (3.0.x series) which will contain the next Marvin bugfix version.


(not yet in 3.0.9.)


We expect such a release in a few weeks.





Szilard