Dear fellow developers,
I am actually developing a software to find the common structure between two
molecules inspired from the "RASCAL" algorithm.
I just happened to wonder if it would possible to use Open Babel to do so by
using the command "obabel -isdf -osmiles" ?
The only problem I am facing is that we know the id of each atom in the SDF
format but that we lose this information when we transform it into SMILES,
in our project, we need this information. So I thought : "maybe we could
intercept the transformation during the conversion and build a file/table
that would contain the information id for each atom in SMILES according to
their id in SDF".
Example :
CN=C=O
12 3 4
So I am writing to you to ask you this question :
*Is this possible to know the id of the atoms in SMILES from the ids in SDF
using Open Babel as it is now ?*
*If not, would it be possible to work on the project to add this feature ?*
Thank you very much,
Best regards,
Jalil
------------------------------------------------------------------------------
Xperia(TM) PLAY
It's a major breakthrough. An authentic gaming
smartphone on the nation's most reliable network.
And it wants your games.
http://p.sf.net/sfu/verizon-sfdev
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
