Re: [Open Babel] Rdk-it 1.0.0 released

Is this the same as Biscu-it? Cheers Chris > > Message: 5 > Date: Fri, 30 Mar 2012 15:26:49 +0200 > From: Hans De Winter > Subject: [Open Babel] Rdk-it 1.0.0 released > To: openbabel-discuss@lists.sourceforge.net > Message-ID: > Content-Type: text/plain; charset="us-ascii" > > Hi, > > Rdk-it

[Open Babel] obprop etc

Hi, obabel supports stdin and stdout, do any of the other programs such as obprop? Cheers, Chris -- Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing

[Open Babel] Scripting Vortex

I'm using Vortex for data visualisation and I've started using the scripting to access external applications to calculate properties, these first scripts use obprop and babel to calculate physicochemical properties and similarity scores to add them to the spreadsheet. http://homepage.mac.com/s

Re: [Open Babel] OpenBabel-discuss Digest, Vol 60, Issue 4

Hi Kitty, I'm not sure what the issue is but if you are using a Mac I would strongly suggest you instal ChemSpotlight which includes Open Babel http://chemspotlight.openmolecules.net/ Cheers, Chris > > -- > > Message: 3 > Date: Fri, 27 May 2011 07:38:01 +0700 >

Re: [Open Babel] OpenBabel-discuss Digest, Vol 58, Issue 16

Noel, I think you need to be a little more explicit with the currency :-) Chris On 24 Mar 2011, at 16:52, openbabel-discuss-requ...@lists.sourceforge.net wrote: > The registration fee will > be ?70 for academics, and ?220 for industry attendees. This includes > one lunch and dinner, but does no

[Open Babel] iBabel update

I've just uploaded the latest update to iBabel (3 beta3) You can read more here http://homepage.mac.com/swain/Macinchem/page65/ibabel3.html The big changes are I've written the on the fly conversion of SMILES to 2D structures so ChemDoodle will now render SMILES in the Viewer panel. I've also r

Re: [Open Babel] Use of wild card characters in iBabel GUI ?

I've updated iBabel and you can download the latest beta from here: http://homepage.mac.com/swain/Sites/Macinchem/page65/ibabel3.html I thought to start with I'd implement the simplest solution and look at alternatives later. Hope this helps, Chris On 18 Feb 2011, at 15:14, openb

Re: [Open Babel] obminimize

' It works!! Thanks Chris On 18 Feb 2011, at 16:48, Geoffrey Hutchison wrote: > > On Feb 18, 2011, at 11:43 AM, christophersw...@btconnect.com wrote: > >> Is it possible to get the obminimize tool to output anything other than pdb >> file format? > > Yes. S

[Open Babel] obminimize

Is it possible to get the obminimize tool to output anything other than pdb file format? -- The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before t

Re: [Open Babel] Use of wild card characters in iBabel GUI ? (Felix Grun)

I think I can see the problem, if you use the "Use Terminal" option '/Users/farpelix/Desktop/Docking/Ligands/Mol_Files/*.mol' has single quotes around it, if you remove the quotes it should work. The problem is Mac users have a habit of having a variety of characters in file paths so if I don'

Re: [Open Babel] Use of wild card characters in iBabel GUI

I notice from the command line you use m -gen3D but iBabel outputs m --gen3D And according to the babel help it should be m --gen3D Also try clicking the "Use Terminal" checkbox on the bottom left of the GUI and see what happens. I'll also investigate further Chris On 18 Feb 2011, at 15

[Open Babel] iBabel 3.0 beta

Hi, I just thought you might be interested in this http://homepage.mac.com/swain/Macinchem/page5/files/0c471ad275c23d0a798cc0cc5c428d07-649.html I've just finished porting iBabel to ApplescriptObjC and the first beta test is available. It requires Mac OS X 10.6 and openbabel 2.3. Cheers, Chri

Re: [Open Babel] append

t the > option should be called --addindex, but that didn't work on my machine at > least). That way the name would be "mol 1" and so on. > > Kind regards, > Fredrik > > 16 nov 2010 kl. 09.27 skrev christophersw...@btconnect.com: > >> Hi Noel, >&g

Re: [Open Babel] append

el.readfile("sdf", "myfile.sdf")): > mol.title = "mol" + str(mol_num+1) > output.write(mol) > output.close() > > - Noel > > On 15 November 2010 20:57, christophersw...@btconnect.com > wrote: >> I have sdf that contains only

[Open Babel] append

I have sdf that contains only structures, I'd like each to have a unique title is this possible? Adding mol1, mol2, mol3 would be sufficient. Cheers Chris -- Centralized Desktop Delivery: Dell and VMware Reference Archit