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.