User 7c93c0ac59
20-01-2014 20:14:25
Hi,
If I draw a structure with enhanced stereochemistry and call exportAsMol, the enhanced stereochemistry is lost as a Molfile V2000 is returned by the function.
An easy to reproduce is to import the following SMILES: C[C@H]1CC[C@@H](O)[C@H]1C |&1:1,6| and then call sketcherInstance.exportAsMol()
It returns:
8 8 0 0 0 0 0 0 0 0999 V2000
0.5677 1.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5677 1.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 -0.1552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 -0.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0996 0.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 1 0 0 0
5 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
M END
An appropriate Molfile would be:
Mrv0541 01201412082D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 1
M V30 BEGIN ATOM
M V30 1 C 1.0598 3.62 0 0
M V30 2 C 1.0598 2.08 0 0 CFG=1
M V30 3 C 2.3057 1.1748 0 0
M V30 4 C 1.8298 -0.2898 0 0
M V30 5 C 0.2898 -0.2898 0 0 CFG=1
M V30 6 O -0.6154 -1.5357 0 0
M V30 7 C -0.1861 1.1748 0 0 CFG=1
M V30 8 C -1.6507 1.6507 0 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 1 CFG=1
M V30 2 1 2 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6 CFG=1
M V30 6 1 5 7
M V30 7 1 2 7
M V30 8 1 7 8 CFG=1
M V30 END BOND
M V30 BEGIN COLLECTION
M V30 MDLV30/STERAC1 ATOMS=(2 2 7)
M V30 END COLLECTION
M V30 END CTAB
M END
The API documentation (http://marvin4js.chemaxon.com/marvin4js-6.0/jsdoc.html) does not mention which Molfile version exportAsMol supports. I would expect it would return a molfile in the appropriate version to not loose any data but it seems to only output V2000 Molfiles.
Please, advise.
Thanks,
David