User f50dadc210
14-07-2016 17:00:09
Hi,
The query below returns "C[C@@H]1CCCC(=O)N1" and "CC1CCCC(=O)N1". the only difference of two MOL is Header has "3D" key word or not. The structure has chirality, so the first SMILES is correct.
I tested them in ChemDraw, both MOL files generate the correct SMILES. It seems that our molconvert ignores the bond type info after it detects a comment line with "3D" key word.
BTW, we actually are using JChem API, not cartridge in the example. I also tested it in the latest command line tool, molconvert.
Thanks
select jc_molconvert('
MJ150921
8 8 0 0 0 0 0 0 0 0999
V2000
-3.0967 -0.9763 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-3.7104 -1.5285 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.4950 -1.2737 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-5.1087 -1.8259 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.9367 -2.6333 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.1521 -2.8882 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-3.5384 -2.3361 0.0000 N 0
0 0 0 0 0 0 0 0 0 0
0
-3.9801 -3.6957 0.0000 O 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 0 0 0 0
6 7 1 0 0 0 0
7 2 1 0 0 0 0
6 8 2 0 0 0 0
M
END','smiles') from dual
union all
select jc_molconvert('
RDKit 3D
8 8 0 0 0 0 0 0 0 0999
V2000
-3.0967 -0.9763 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-3.7104 -1.5285 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.4950 -1.2737 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-5.1087 -1.8259 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.9367 -2.6333 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-4.1521 -2.8882 0.0000 C 0
0 0 0 0 0 0 0 0 0 0
0
-3.5384 -2.3361 0.0000 N 0
0 0 0 0 0 0 0 0 0 0
0
-3.9801 -3.6957 0.0000 O 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 0 0 0 0
6 7 1 0 0 0 0
7 2 1 0 0 0 0
6 8 2 0 0 0 0
M
END','smiles') from dual
;