[Open Babel] Molecular Analysis 'Scanning'

I will be away from a computer with Open Babel for a while, but I would like to ask, is finding the coordinates of atoms in a molecule as simple as making a molecule by OB conversion from SMILES code, then foreaching each atom and getting their coordinates? Thank you for your time! -- --Nathan

Re: [Open Babel] Open Babel compilation to add Python bindings fails

- > Comprehensive Server Monitoring with Site24x7. > Monitor 10 servers for $9/Month. > Get alerted through email, SMS, voice calls or mobile push notifications. > Take corrective actions from your mobile device. > > htt

Re: [Open Babel] Chirality and winding

> http://pubads.g.doubleclick.net/gampad/clk?id=190641631&iu=/4140/ostg.clktrk > ___ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/

Re: [Open Babel] PLIP - An Open Babel related project

; contributors for providing this great open source toolbox! > > Best > Sebastian > > > > -- > Sebastian Salentin, PhD student > Bioinformatics Group > > Technische Universität Dresden > Biotechnology Cente

Re: [Open Babel] Error while using OBDotNet dll

e property of Evalueserve and is > confidential and privileged. It is intended solely for the addressee. > Access to this email by anyone else is unauthorized. If you are not the > intended recipient, any disclosure, copying, distribution or any action > taken in reliance on it is prohi

Re: [Open Babel] Error while using OBDotNet dll

se let us know if there is any update on the > issue > > mentioned below. Let us know in case you need more information from our > > side. > > > > > > > > Regards, > > > > Pranav > > > > From: Vikas Gupta > > Sent: Tuesday, Octob

[Open Babel] 'Canonicalizing'

Dim mymol As New OBMol myObConv.SetInFormat("smi") myObConv.AddOption("") No need for the answer to work like this, though, as I'm sure these is more than one way

Re: [Open Babel] 'Canonicalizing'

g the 'normal' isomer. I'll get it worked out, though. Thanks, Nathan Pimental ~ On Thu, Oct 22, 2015 at 6:34 PM, Andrew Dalke wrote: > On Oct 23, 2015, at 12:03 AM, Nathan Pimental wrote: > > I was wondering how one uses openbabel to convert smiles into canonical > (orde

Re: [Open Babel] Question for open babel

I would think not. Though you could yeh converting the SMILES code back to an amino acid sequence. -- --Nathan Pimental, --Peppertree Labs (http://ptp.x10.mx) -- ___ OpenBabel

Re: [Open Babel] Question for open babel

If it isn't one of the listed file types in the GUI, then probably not, else, I'd probably use the GUI to convert the file. On Wed, Dec 23, 2015 at 1:27 PM, Sawatdee SeeGame wrote: > Dear Prof. Geoffrey Hutchison, Nathan Pimental > i have a little question about your program. I

Re: [Open Babel] May I get the formula with subcript using OB

openbabel? > Thanks. > > Regards, > Shang > -- --Nathan Pimental, --Peppertree Labs (http://ptp.x10.mx) -- Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM:

Re: [Open Babel] Open Chemistry in Google Summer of Code

hmm...), I know I have a very good chance of winning in the ScienceMadness competition. Good luck to all other users of OpenBabel in the 'Summer of Code', and perhaps I'll join in too. Cheers, (second-guessed myself upon seeing I had picked up that phrase from seeing Geoffry Hutchi