OK, is an open bug http://sourceforge.net/p/openbabel/bugs/833/
Hello, i'm trying to assign 3D coordinates to this SMILES structure
OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OCC(=O)c1c2cc3c3cc2ccc1)n1cnc2c(=O)[nH]c(N)nc12
obabel is unable to resolve the structure
time obabel --gen3D
OK, in the News section of the Openbabel main page is announced
2011-10-17 Open Babel 2.3.1 Released only, i'm downloading the 2.3.2
release.
I will try to do the conversion with the new release, but the bug is
Milestone: 2.3.x.
By the way, would you be so kind to try to do the conversion, if
Have you tried it with OB 2.3.2?
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/1/20 David García Aristegui ariste...@cbm.uam.es
OK, is an open bug http://sourceforge.net/p/openbabel/bugs/833/
Hello, i'm trying to assign 3D coordinates to this SMILES
I'm on trunk version and conversion is successful.
[maciek@fokus ~]$ obabel
-:OP(=O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OCC(=O)c1c2cc3c3cc2ccc1)n1cnc2c(=O)[nH]c(N)nc12
-ismi -omol2 --gen3d
@TRIPOSMOLECULE
*
65 70 0 0 0
SMALL
GASTEIGER
@TRIPOSATOM
1 O 2.4378 -1.0815
