On 09/02/2013 03:14, JimJoyner wrote:
> "...which you may not have intended..."
> This was intended.
>
> "...but should not be catastrophic."
> This was done and worked many times until this problem came up.
>
> "Possibly the environment variable BABEL_DATADIR has become corrupted."
> I reset the e
On 09/02/2013 20:04, Chris Swain wrote:
> Hi
> My main machine has OpenBabel 2.3.1 installed and this command works fine.
>
> ChrisMacbookPro:~ swain$ /usr/local/bin/obgrep -v -c ""
> /Users/swain/Desktop/ChemicalStructures/acetophenones.sdf
> 665
> The number being the number of molecules in
Taking this smiles as input:
O[C@H]1[C@@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1
I tried to generate some conformers using this line:
obabel input.smi -O conformers.sdf --gen3D --conformer --nconf 4
This gives me a file with only one 3D structure, which is actually the one
obtained from the
