Hi all,
With file.smi being
C1=CC=CC=C1 single-double
c1c1 aro
c1c1N
obgrep C1=CC=CC=C1 file.smi
gives no output. But in my opinion, all 3 molecules should be matched.
I'm pretty sure this problem was already discussed, but I found only this
post
If obabel does it, it always does it better:
C:\Users\noelobabel -:C1=CC=CC=C1 single-double -:c1c1 aro
-:c1c1N -s c1c1 -osmi
c1c1single-double
c1c1aro
c1c1N
3 molecules converted
I'm in favour of replacing all obgrep, etc. with symlinks to obabel.
- Noel
I think it would be easy to add as a general option to all filters. Chris?
In the meanwhile, wc -l will work I guess (needs Cygwin on windows).
- Noel
On 8 August 2013 09:38, Pascal Muller pascal.jm.mul...@gmail.com wrote:
If obabel does it, it always does it better:
(...)
Ok... I need
Or just look at stderr, where it prints 3 molecules converted.
- Noel
On 8 August 2013 09:43, Noel O'Boyle baoille...@gmail.com wrote:
I think it would be easy to add as a general option to all filters. Chris?
In the meanwhile, wc -l will work I guess (needs Cygwin on windows).
- Noel
On
With the obabel -s option you can specify the number of matches within a
single molecule, e.g. find molecules with more than 2 benzene rings. Try
obabel -L ops s
for details.
(Maybe obgrep's c option was originally going to do this?)
Chris
On 08/08/2013 09:43, Noel O'Boyle wrote:
Or just
On Thu, Aug 8, 2013 at 12:38 AM, Pascal Muller
pascal.jm.mul...@gmail.comwrote:
Hi all,
With file.smi being
C1=CC=CC=C1 single-double
c1c1 aro
c1c1N
obgrep C1=CC=CC=C1 file.smi
gives no output. But in my opinion, all 3 molecules should be matched.
No, the query string is a
