InChI Strings and InChI Keys function in IJCHEM, JCHEM4EXCEL

Is there a function for creating InChI Strings and InChI Keys in IJCHEM and/or JChem4Excel?

I can't seem to find them.

 

In IJC you can generate InChI strings and keys.

The best/easiest way to do this is is to export the contents of an IJC entity to a file. InChI is one of the supported formats, and full details of the options that are available can be found here:
http://www.chemaxon.com/marvin/help/formats/inchi-doc.html

For instance, to export the InChI string wihout the AuxInfo but with the InChI key use this as the option string:
AuxNone,Key

IJC also supports generating InChI strings as a chemical terms expression (e.g. as a chemical terms field). The same example would look like this:
molString('inchi:AuxNone,Key')

However, this is not currently recomended as this approach generates lots of errors and can crash IJC. We an not sure why, this is when the export seems to work well, but we are investigating this.

TIm

 

Yes, indeed the attempt to generate inchi or inchikey fields crashes IJC 5.3.1. Is there a patch for this?

vmyriant _at_ pharm.uoa.gr wrote:

Yes, indeed the attempt to generate inchi or inchikey fields crashes IJC 5.3.1. Is there a patch for this?

Hi,

Yes, there was a crash problem in our inchi generation when it was used multi-threaded - for example as chmeical terms expression in IJC. It was fixed in Marvin 5.3.2, so upgrading to the latest version of IJC should solve this problem.

Best Regards,

Peter

Hi,

the suggested term molString('inchi:AuxNone,Key')

also creates the INCHI, is there a way to create the InChIKey only?

 

molString('inchi:,Key') (Valid expression) says trunction error occurs.

Thanks

Tobias

TobiasKind wrote:

Hi, the suggested term molString('inchi:AuxNone,Key') also creates the INCHI, is there a way to create the InChIKey only?   molString('inchi:,Key') (Valid expression) says trunction error occurs. Thanks Tobias

Dear Tobias,

Yes You are right, as it is written in the documentation:

http://www.chemaxon.com/marvin/help/formats/inchi-doc.html

the inchi format with the Key option exports InChI with the InChIKey as well. If You need the InChIKey only, You can use the

molString('inchikey') expression. (You can still use the options like molString('inchikey:SNon'), but AuxNone, Tabbed, and Key has no effect.)

The molString('inchi:,Key')  - to my surprise it's really valid, but I suggest to use molString('inchi:Key') instead, because it is not tested what can happen if You start the format options with the separator character - exports InChI as an InChI+AuxInfo+InChIKey, so if it is a large molecule the AuxInfo can be so long that it does not fit into the column.

Best Regards,

Peter

If the expression is too long for the default column size then you can increase the size (e.g. to 10,000 characters), or change the column type to CLOB (would only really be necessary for Oracle which has 4000 character limit for VARCHAR2 column types).

Tim

Hi,

molString('inchikey') works like charm.

Thank you.

Tobias