Drawing structures from SMILES position problem

User cebfb4baa1

07-07-2010 13:19:44

I'm using JChem for Excell 5.3.3.165 and Office 2007. I observed that linear structures are being drawn from SMILES in various directions. One of them are being drawn horizontally, others vertically. Is there a possibility to fix it so they were all presented horizontally? I might edit each structure and rotate it, but it's inconvenient for larger databases.


Thanks for Your help in advance!

ChemAxon 0e37943a96

08-07-2010 07:47:03

Hi Adam,


could you send us some sample SMILES strings, and a screenshot of the problem?


Thanks,


Tamas.


 

User cebfb4baa1

08-07-2010 09:43:55

Hello,


attached are SMILES and screenshot showing the effect of importing them and converting into structures. You can see that the first structure is placed horizontally, while the others - vertically. They would be much better visible if they fit their data cells.


Adam

ChemAxon 0e37943a96

08-07-2010 10:41:39

Hi,


well we use the underlying ChemAxon API to generate 2D coordinates for the structrure represented by the SMILES string. I have asked the team who created the algorithm to gives some scientific explanation to this.


Regards,


Tamas.


 


 

User cebfb4baa1

08-07-2010 11:16:30

Thank You, Tamas!


 Regards,


Adam