Chris,
Many thanks! This did the trick. =)
Wallace
On Sat, Jul 26, 2014 at 11:02 AM, Chris Morley wrote:
> On 24/07/2014 17:06, Wallace Chan wrote:
> > Tim,
> >
> > Thanks for your reply. Yes, we have the canonical SMILES strings stored
> > as properties in our glass.sdf file. I tried to gen
On 24/07/2014 17:06, Wallace Chan wrote:
> Tim,
>
> Thanks for your reply. Yes, we have the canonical SMILES strings stored
> as properties in our glass.sdf file. I tried to generate canonical SMILES
> as the result, and they are different than ours. Thus, ours were
> probably acquired using a diff
Tim,
Thanks for your reply. Yes, we have the canonical SMILES strings stored as
properties in our glass.sdf file. I tried to generate canonical SMILES
as the result, and they are different than ours. Thus, ours were probably
acquired using a different canonicalization. This then leads to another
q
Hi,
I assume you have canonical SMILES strings in glass.sdf stored as titles or
properties. Correct me if this is incorrect. If so, it depends on what
program was used to create these canonical SMILES strings. If you used
openbabel for this, you can convert the molecules in result.smi to
openbabel
Dr. Hutchison,
Yes, this helps. I do have another question about substructure searching.
We are building a database with roughly 270,000 molecules and want users to
be able to do a substructure and similarity search. I've read the following
documentation, http://openbabel.org/docs/dev/Fingerprints
A valid SMILES string is generally a SMARTS. It might not be the best possible
SMARTS, but we do have a set of tests for SMILES to match themselves as SMARTS.
Hope that helps,
-Geoff
--
Want fast and easy access to all th
Hi,
I would like to inquire as to whether OpenBabel is capable of conversion of
SMILES strings to SMARTS strings. Unfortunately, I couldn't find anything
on the documentation about this being a feature. If anyone could point me
in the right direction, I'd really appreciate it. Thanks!
--
Wallac
