Hi,
using OpenBabelGUI in Windows, the conversion of the genericStructures
files to SMILES gave me:
CO
C(C)O
C(C)(C)O
c1(ccccc1)O
c1(ccc(cc1)[N+](=O)[OH+255])O
C(=O)N(C)C
S(=O)(C)C
C1CCCCC1
Nearly good, but there is "nitro" problem.
I tried to set the charges from the tool panel of ChemDraw
but I obtained the same result.
Converting the multiNitroCompounds file gave me:
c12c(cc(cc1cc(*)cc2*)[N+](=O)[O-])*
c12c(cc(cc1cccc2*)[N+](=O)[O-])C
c12c(c(c(C)c(c1[N+](=O)[O-])*)[N+](=O)[O-])[nH]c(=O)c(=O)[nH]2
c1ccc2c(c1[N+](=O)[O-])c(cc(c2)[N+](=O)[O-])*
but I am not sure of the signification of the stars in the SMILES chains.
Best,
Jean-Marc
Le 13/11/2017 à 18:06, Jeff Janes a écrit :
On Sat, Nov 11, 2017 at 1:41 PM, Scott Carnahan <sco...@iastate.edu
<mailto:sco...@iastate.edu>> wrote:
Hi,
I’m attempting to follow the instructions for installing Open
Babel from the website but I can’t get step A2 to work.
What web site? There are more than one web site which give
instructions on this.
My terminal just tells me that the cmake command is not found. I
downloaded CMake and the GUI for Open Babel as required. I’ve
attached the files that the instructions say to.
Sounds like maybe you downloaded cmake, but did not install it. Or
maybe you installed it, but the directory containing the installed
binary is not in your $PATH.
What OS are you using?
Cheers,
Jeff
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