Re: [Open Babel] Announcement: ChemicalToolBox

2013-11-20 Thread bjoern.gruen...@googlemail.com
Hi Noel, shame on me that I missed the GCC. Hope to see you next year! Enjoy CTB :) Bjoern 2013/11/20 Noel O'Boyle > Hi Bjoern, > > I saw your student's poster at Fulda and will definitely check this > out. Sounds great. > > - Noel > > On 19 November 2013 20:39, bjoern.gruen...@googlemail.co

Re: [Open Babel] Fwd: stereo config

2013-11-20 Thread Dimitri Maziuk
On 11/20/2013 02:16 PM, Craig James wrote: > Does your application require these older designations? Or could you > instead use the atom- and bond-centric definitions that are built in to > OpenBabel? My applications need to work with mmCIF data model. MmCIF defines _chem_comp_atom.pdbx_stereo_c

Re: [Open Babel] Fwd: stereo config

2013-11-20 Thread Craig James
On Wed, Nov 20, 2013 at 11:12 AM, Dimitri Maziuk wrote: > On 11/18/2013 06:56 PM, Craig James wrote: > > >> For L-Alanine: > >> > >> PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 > >> PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 > >> OB: InChI=1S/C3H7NO2/c1-

Re: [Open Babel] Fwd: stereo config

2013-11-20 Thread Dimitri Maziuk
On 11/18/2013 06:56 PM, Craig James wrote: >> For L-Alanine: >> >> PC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 >> PDB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 >> OB: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1/i4+1 >> > > Are you saying th

Re: [Open Babel] Announcement: ChemicalToolBox

2013-11-20 Thread Noel O'Boyle
Hi Bjoern, I saw your student's poster at Fulda and will definitely check this out. Sounds great. - Noel On 19 November 2013 20:39, bjoern.gruen...@googlemail.com wrote: > ChemcialToolBox: A Galaxy of cheminformatic tools in a web browser > > I am very happy to finally announce the first releas