Hi Andy,
Could you clarify where the .fs file came from, and whether the original sd
file is present?
- Noel
On 12 May 2010 18:42, Tim Vandermeersch wrote:
>
>
> On Wed, May 12, 2010 at 5:23 PM, macc_200 wrote:
>
>> Hi,
>> I have installed openbabel 2.2.3 on an ubuntu 10.04 machine via the a
On Wed, May 12, 2010 at 5:23 PM, macc_200 wrote:
> Hi,
> I have installed openbabel 2.2.3 on an ubuntu 10.04 machine via the apt
> installer but I am having problems substructure searching an indexed
> database viz:
> > babel VS_Library_full.fs -ifs -s'N#Cc1c(Cl)1' results.smi
> =
Hi,
I have installed openbabel 2.2.3 on an ubuntu 10.04 machine via the apt
installer but I am having problems substructure searching an indexed database
viz:
> babel VS_Library_full.fs -ifs -s'N#Cc1c(Cl)1' results.smi
==
*** Open Babel Error in ReadChemObject
D
> Where does OpenBabel store atom names? I realize not all formats have
> named atoms, but some (e.g. PDB) do, and I'm not sure where in the
> OBAtom/OBMol/other objects I can find this info.
For PDB-related formats, these are stored in the OBResidue:
http://openbabel.org/api/2.2.0/classOpenBabe
