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 there is a
On Wed, Nov 20, 2013 at 11:12 AM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote:
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:
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
As a rule, you should always include all input files you use. Otherwise we
can't say much about the output you provided.
On Mon, Nov 18, 2013 at 4:09 PM, Dimitri Maziuk dmaz...@bmrb.wisc.eduwrote:
On 11/16/2013 11:40 AM, Dimitri Maziuk wrote:
I guess now I'll have to come up with a different
