Hi Mark,
I've compiled a 64-bit version (minus the InChI) and put it at
http://www.redbrick.dcu.ie/~noel/download/OB-trunk-r4651-x64.zip. The
md5sum is bb51fc77aaa196447ca197c0a6567caf. Unzip and set environment
variable BABEL_DATADIR to the data subfolder.
I've successfully compiled and run the
(ccing to the list as might be of interest to others...)
I would just use obabel. All of the new developments are happening there.
obabel -:"c1c1"
/Users/swain/Desktop/ChemicalStructures/acetophenones.sdf -ofpt
The easiest way to search the list is to search
http://forums.openbabel.org eithe
Thanks
Chris
On 1 Feb 2012, at 11:57, Noel O'Boyle wrote:
> (ccing to the list as might be of interest to others...)
>
> I would just use obabel. All of the new developments are happening there.
>
> obabel -:"c1c1"
> /Users/swain/Desktop/ChemicalStructures/acetophenones.sdf -ofpt
>
> The e
Hi Noel,
Thank you, that is fantastic! My workflow includes ChemAxon's JChem and that
required a lot of memory and thus 64bit and not being able to run the OpenBabel
part of the code in-process with it.
Best regards,
~Mark.
-Original Message-
From: Noel O'Boyle [mailto:baoille...@gmai
Hello, i'm testing the substructure search with .fs files...
obabel 1.7_24.fs -ofs
i move the .fs file to a new directory, and i execute:
obabel 1.7_24.fs -ifs -sCCC -Oresults.smi
==
*** Open Babel Error in ReadChemObject
Difficulty opening 1.7_24.sdf
0 molecules
The .fs file is just an index - it doesn't contain any chemical
structure. So you need the sdf file.
Can they be in different directories? I don't know...Chris?
- Noe
On 1 February 2012 15:40, David García Aristegui wrote:
> Hello, i'm testing the substructure search with .fs files...
>
> obabe
In making the .fs index you meant to write
obabel 1.7_24.sdf -ofs
In using it to look for three connected aliphatic carbons you can use
obabel 1.7_24.fs -sCCC -Oresults.smi
or
obabel 1.7_24.sdf -ifs -sCCC -Oresults.smi
and it is necessary for the data .sdf and the index files to be in
Thank you very much, Noe and Chris!!!
> In making the .fs index you meant to write
>
>obabel 1.7_24.sdf -ofs
>
> In using it to look for three connected aliphatic carbons you can use
>
>obabel 1.7_24.fs -sCCC -Oresults.smi
> or
>obabel 1.7_24.sdf -ifs -sCCC -Oresults.smi
>
> and it is
