ChemAxon 587f88acea
23-02-2005 13:16:18
ISIS software represents resin as 'Pol' in the sketch. How does JCHEM handle resin ? here is the smiles generated by JCHEM with an SDF export from ISIS for the MERRIFIELD RESIN : the resin has just disappeared !
[]C1=CC=C(C=C1)C([H])([H])Cl
Thanks for your help
Pierre-Olivier
ChemAxon 43e6884a7a
23-02-2005 15:05:33
Please attach a Molfile causing problem.
Ferenc
ChemAxon 587f88acea
23-02-2005 16:08:47
please Ferenc, find the ISIS sdf export
ChemAxon 587f88acea
25-02-2005 08:56:18
Hi Szabolcs
I was not able to locate 'Pol' atoms type in Marvin. Could tou tell me more about it.
Moreover I have loaded the resin as a mol file into Marvin and got the same result : the source code given by Marvin is :
Marvin 02250509482D
11 11 0 0 0 0 999 V2000
4.9887 -2.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7086 -1.6643 0.0000 0 0 0 0 0 0 0 0 0 0 0 0 0
4.2803 -1.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5651 -2.0804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -2.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2801 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9923 -2.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8436 -3.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 -3.7475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2623 -4.0483 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -2.6073 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
$$$$
instead of :
-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
Thanks for helping me