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
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
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-
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
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