Re: [Open Babel] SMARTS output format

2012-10-17 Thread Tim Vandermeersch
Hi, On Wed, Oct 17, 2012 at 12:57 PM, Reinis Danne wrote: > On Wed, Oct 17, 2012 at 11:04:55AM +0200, Fredrik Wallner wrote: >> If you build up the molecule from within OpenBabel, chances >> are that that molecule will be possible to describe as a >> SMILES string which is valid SMARTS. > > This,

Re: [Open Babel] SMARTS output format

2012-10-17 Thread Reinis Danne
On Wed, Oct 17, 2012 at 11:04:55AM +0200, Fredrik Wallner wrote: > If you build up the molecule from within OpenBabel, chances > are that that molecule will be possible to describe as a > SMILES string which is valid SMARTS. This, and also look at the thread "[OpenBabel-scripting] text representa

Re: [Open Babel] SMARTS output format

2012-10-17 Thread Fredrik Wallner
If you build up the molecule from within OpenBabel, chances are that that molecule will be possible to describe as a SMILES string which is valid SMARTS. Kind regards, Fredrik 16 okt 2012 kl. 20:35 skrev J Birch : > `If I am reading the code correctly, it looks like support for parsing SMARTS

Re: [Open Babel] SMARTS output format

2012-10-16 Thread J Birch
Thanks for the info. If I choose to reimplement in Ruby, this is probably where I would start, but this still does not support the output of SMARTS, only SMILES from what I can tell. Thanks! Birch On Oct 16, 2012, at 2:45 PM, Rob Smith <2robsm...@gmail.com> wrote: > I could be wrong, and regre

Re: [Open Babel] SMARTS output format

2012-10-16 Thread Rob Smith
I could be wrong, and regretfully I'm not at my normal machine to check, but Rubabel, a ruby wrapper for open babel, has a lot of logic to integrate all representations for molecules internally. I know it takes in SMARTS strings, and I would not be surprised if it outputs them. If it does not, it w

Re: [Open Babel] SMARTS output format

2012-10-16 Thread J Birch
`If I am reading the code correctly, it looks like support for parsing SMARTS strings is there, but I did not see support for building up molecules and atoms then producing SMARTS output. Correct? Thanks! Birch On Oct 16, 2012, at 1:47 PM, Tim Vandermeersch wrote: > Hi, > > On Tue, Oct 16,

Re: [Open Babel] SMARTS output format

2012-10-16 Thread Tim Vandermeersch
Hi, On Tue, Oct 16, 2012 at 7:05 PM, J Birch wrote: > Is there any know SMART output format for Open Babel? If not Open Babel, and > other chemistry development kit? OpenBabel does not currently support this. The main reason for this is that OB currently does not manipulate read SMARTS express