CAS# To Name

Hello,

Can molconvert be used to convert a cas # into a smiles code?

Thanks

Ben

Hello Ben,

You cannot currently convert cas numbers to structures. We are exploring options right now to include this in the near future. This would most likely require internet connectivity, as the complete CAS registry is huge.

Best regards,

Daniel

PS: CAS names are already supported.

CAS numbers will be supported starting from the next release.

Hello Daniel,

Is this refering to the 5.5 release? Do you have an estimate when it might be released?

Thanks,

Ben

It will actually be in the 5.4.1 release, which is planned to be released January 31st, 2011.

Cheers,

Daniel

Hello,

I'm checking to see if CAS# -> Smiles has been implemented.  With MARVIN_VERSION=5.4.1.1 I use the command:

molconvert smiles -s 64-17-5

But I get the error: 1: error: Error parsing SMILES string '64-17-5' at character 1 ('6')

Thanks for all the help,

Ben

Hello Ben,

Thanks for the report. The support for CAS # is there in 5.4.1, however there is a problem with automatic format recognition. I fixed it, so the next version will support your command as is. In the mean time you need to specify a format:

molconvert smiles -s '64-17-5{name}'
CCO

I too am inerested in CAS -> Name (or structure).  I have Instant JChem, JChem for Excel and a N>S license.  Is there any integration of this function with these products?  If not, what is the best way to take advantage of this function?

Thank you,
Chris 

Hi Chris,

How would you like to import CAS numbers? Typing/copy-pasting one, or importing many from a file?

Best regards,

Daniel

For my purposes, importing many.  Thanks!

In Instant JChem, you should create a file with extension ".name", for instance "casnumbers.name", containing one cas number per line. You can then import it using the File/Import file... menu entry.

I'll get back to you about JChem for Excel.

In JChem for Excel, you should be able to convert in the same way as if the numbers were IUPAC names, as documented in https://www.chemaxon.com/jchem4excel2007/convert_from_iupac_name_to_str.html

Hello David,

  Thanks for taking the time to help me.  I'm using IJC 5.3.4, so I'm afraid it might not support this feature.  Unfortunately, I am unable to upgrade at this point in time.  For when I do upgrade, I am not clear on the functionality.  If I import a file of just CAS numbers into a blank JChemBase table, I would have to map CAS# to structure, leaving me with a table of structures that has no mapable feature.  If I already have a table, then it would already have structures (IJC requirement).

  Regarding JC4XL (5.4.1.293), I tried as you instructed and had no luck (see attached).  Is it possibel this function requires S->N?  With my license set-up, I don't know that I can generate names (unless I cheat and let Marvin do it for me one at time).  So, if the logic is CAS->Name->Structure, I don't have the middle piece.

  Thanks again.

Chris

For IJC, you need version 5.4.1 indeed. You can import into an empty table. After import it will have the structure, the cas number as a name, and any calculated feature you want. I'm not sure what "mapable feature" means, let us know if that meets your needs.

I'm asking the JChem for Excel to respond about that product.

In JC4XL, it will work in version 5.5, due approximately in a couple of weeks.