The problem is solved in the 2.3.2 release!
Thank you very much.
> 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
> @MOLECULE
> *
> 65 70
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
@MOLECULE
*
65 70 0 0 0
SMALL
GASTEIGER
@ATOM
1 O 2.4378 -1.0815 -1.3719 O.3
Have you tried it with OB 2.3.2?
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/1/20 David García Aristegui
> 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(=
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
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 --gen3
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 -ismi 3.3_30.smi -omol2 -O 3.3_30.mol2
1 molecule converted
real6m8.1
