Conversion from CAS to structure

Hello,

I have a dataset with some properties like CAS, Name... but no structure or smilescode. When entering a chosen CAS into marvinsketch, the program will produce the structure. Is there a feature in IJC that I can convert the whole list with CAS into structures?

If there should be an option, plesa specify how to get there.

Thanks a lot

Andreas

Hi,  the importer can convert CAS numbers. If you create a files named casnumbers.txt that contain a cas number on each line, and then import this into IJC using the standard import then IJC should recognise these as CAS numbers and convert them to structures, It does this by using an external service to look up the structure for each cas number. That service is not run by ChemAxon, so we cannot provide any guarantees about the accuracy or completeness.

I just tried this with a small number of CAS numbers using IJC 5.7 and it seemed to work fine. But of course it will depend on your exact data.

Tim

This is the service we user for the CAS number lookup: http://cactus.nci.nih.gov/chemical/structure

Tim

Thank you very much.

The conversion from CAS to structure worked for good range of substances. However, when mapping the CAS to the structure, in the final table there are just the structures. I 'd like to get both, the structures (out of the CAS) and the CAS in the same table. Can I do this in one step or do I need to merge the CAS a secend time with the corresponding ID?

Hi, the best way I could find was to import as a CSV file, with the CAS numbers duplicated. Somthing like this:

50-00-0, 50-00-0
27469-60-9, 27469-60-9
38869-37-3, 38869-37-3
1198-47-6, 1198-47-6
40675-60-3, 40675-60-3
66472-86-4, 66472-86-4

Then you can treat the first one as structure, and the second one as text.

Tim