Noel,
sorry it took me so long, I got busy with other projects as well.
I've compiled and tested the latest development version and I got the expected
result:
# Open Babel 2.3.90 (Git)
$ ./obabel -:'F[C@H](Br)Cl' -s 'F[C@@H](Br)Cl' -osmi
0 molecules converted
# Open Babel 2.3.2 (Ubuntu)
Development version is on openbabel.
https://github.com/openbabel/openbabel/
-David
> On Jul 9, 2014, at 3:10 PM, Stefano Forli wrote:
>
> Hi,
>
> thanks for the replies.
>
> Craig, I think I understood what you meant with the incomplete chiral
> description and it
> makes sense with the m
I meant to say github
-David
> On Jul 9, 2014, at 3:10 PM, Stefano Forli wrote:
>
> Hi,
>
> thanks for the replies.
>
> Craig, I think I understood what you meant with the incomplete chiral
> description and it
> makes sense with the matches returned.
> Although, patterns 1 and 2 should not
No, the devel version Noel mentioned is on GitHub:
http://github.com/openbabel
Hope that helps,
Geoff
On Wednesday, July 9, 2014, Stefano Forli wrote:
> Hi,
>
> thanks for the replies.
>
> Craig, I think I understood what you meant with the incomplete chiral
> description and it
> makes sense w
Hi,
thanks for the replies.
Craig, I think I understood what you meant with the incomplete chiral
description and it
makes sense with the matches returned.
Although, patterns 1 and 2 should not be satisfied in any way, since the
pattern element
"[C@@H]" is not present in the molecule.
I thin
Try the development version (bit short on time myself right now). I'm
pretty sure I implemented this. A quick test is:
obabel -:"'F[C@H](Br)Cl" -s "'F[C@@H](Br)Cl" -osmi
...should be "0 molecules converted"
- Noel
On 9 July 2014 00:16, Craig James wrote:
> On Tue, Jul 8, 2014 at 2:05 PM, Ste
On Tue, Jul 8, 2014 at 2:05 PM, Stefano Forli wrote:
> Hi all,
> I'm having an issue with SMARTS pattern matching and chirality.
> I'm trying to recognize one specific chiral configuration, but I get
> unexpected answers,
> see the following example:
> --
> #!/usr/bin/
