Re: [Open Babel] Release candidates available for testing

2010-09-21 Thread Chris Morley
In the development code, -v now can take a file name. For -v and -s the files can contain multiple pattern molecules (which are OR-ed). Chris On 08/09/2010 17:32, Douglas Houston wrote: > Thanks Chris, > > The line you gave seemed to do the trick - after I escaped out the > tilde. Is the usage o

Re: [Open Babel] Release candidates available for testing

2010-09-08 Thread Craig A. James
On 9/8/10 9:32 AM, Douglas Houston wrote: > I realise I could potentially use SMILES as input but this doesn't > work in some cases, e.g. 'C1=CC=CC=C1' is a benzene ring in SMILES > format but according to the following link will not match benzene if > it's used as a SMARTS string. > > http://www.

Re: [Open Babel] Release candidates available for testing

2010-09-08 Thread Douglas Houston
Thanks Chris, The line you gave seemed to do the trick - after I escaped out the tilde. Is the usage of the tilde to reverse the sense of the filter documented? I would have thought the -v option would be logical. Sieve seems to do what I want - almost. It looks like it filters using SMARTS

Re: [Open Babel] Release candidates available for testing

2010-09-08 Thread Chris Morley
On 08/09/2010 13:17, Douglas Houston wrote: > Hi, > > According to this page: > > http://baoilleach.webfactional.com/site_media/ob-docs/Features/Fingerprints.html#fingerprints > > I can use the -s option with the name of a file, e.g.: > > babel mymols.sdf -sSubstructure.sdf mymols_filtered.sdf > >

Re: [Open Babel] Release candidates available for testing

2010-09-08 Thread Douglas Houston
Hi, According to this page: http://baoilleach.webfactional.com/site_media/ob-docs/Features/Fingerprints.html#fingerprints I can use the -s option with the name of a file, e.g.: babel mymols.sdf -sSubstructure.sdf mymols_filtered.sdf will write out all the compounds in mymols.sdf that contain t

Re: [Open Babel] Release candidates available for testing

2010-08-24 Thread Tim Vandermeersch
On Mon, Aug 23, 2010 at 6:37 PM, Igor Filippov wrote: > This created a static library libopenbabel.a but it looks like the > modules for different formats are still dynamic - i.e. smilesformat.so. > > My use of "--disable-dynamic-modules" was to compile all the different > file formats into a sing

Re: [Open Babel] Release candidates available for testing

2010-08-23 Thread Igor Filippov
This created a static library libopenbabel.a but it looks like the modules for different formats are still dynamic - i.e. smilesformat.so. My use of "--disable-dynamic-modules" was to compile all the different file formats into a single library. If it's a static library - all the better, but I can

Re: [Open Babel] Release candidates available for testing

2010-08-23 Thread Tim Vandermeersch
On Mon, Aug 23, 2010 at 6:06 PM, Geoffrey Hutchison wrote: >> What is the equivalent of the option "--disable-dynamic-modules"  in >> configure script for cmake? > > cmake [...] -DBUILD_SHARED=OFF This alone doesn't do very much. I recently made some changes to the build system to get static com

Re: [Open Babel] Release candidates available for testing

2010-08-23 Thread Geoffrey Hutchison
> What is the equivalent of the option "--disable-dynamic-modules" in > configure script for cmake? cmake [...] -DBUILD_SHARED=OFF Hope that helps, -Geoff -- This SF.net email is sponsored by Make an app they can't li

Re: [Open Babel] Release candidates available for testing

2010-08-23 Thread Igor Filippov
What is the equivalent of the option "--disable-dynamic-modules" in configure script for cmake? Igor On Sat, 2010-08-21 at 15:03 -0400, Noel O'Boyle wrote: > Hello all, > > The release of Open Babel 2.3.0 is coming up soon. There have been > many changes so it would be great to get some feedba