Chris,
Thank you. I'm trying to test it with the latest trunk (r3955) but even
though OB itself compiled fine I'm getting the following error when
trying to link libopenbabel to my program:
undefined reference to `OpenBabel::AliasData::GetAlias(bool) const'
collect2: ld returned 1 exit status
On Mon, Aug 9, 2010 at 5:50 PM, Igor Filippov [Contr]
filipp...@mail.nih.gov wrote:
Chris,
Thank you. I'm trying to test it with the latest trunk (r3955) but even
though OB itself compiled fine I'm getting the following error when
trying to link libopenbabel to my program:
undefined
Thanks. Corrected in r3897.
Chris
On 21/07/2010 15:46, Igor Filippov [Contr] wrote:
I've run into a problem with an SD file generated by OB with atomic
aliases. This file could not be opened by CambridgeSoft ChemBioDraw, or
displayed correctly by ChemAxxon MarvinSketch.
CamridgeSoft support
On Mon, Jul 12, 2010 at 6:30 PM, Igor Filippov
igor.v.filip...@gmail.com wrote:
Is there any way to set atomic labels in openbabel to non-existent
elements - i.e. X, Y, R1, R2, R3... ?
So far I see only SetAtomicNum to specify atom type, but nothing to set
the atomic label to something like
On Jul 12, 2010, at 12:45 PM, Tim Vandermeersch wrote:
So far I see only SetAtomicNum to specify atom type, but nothing to set
the atomic label to something like R1.
You can use AliasData for this.
See src/formats/mdlformat.cpp for an exact example.
Hope that helps,
-Geoff
On 12/07/2010 18:38, Igor Filippov wrote:
Tim, Geoff - thank you! Got it working for SDF, is there any way to have
it in SMILES?
There is an SMILES extension described in
http://www.opensmiles.org/spec/open-smiles-6-extensions.html#6.1
but it looks as if the name of the group has to be
