User b505cabb69
08-08-2009 20:19:55
Is there a function for creating InChI Strings and InChI Keys in IJCHEM and/or JChem4Excel?
I can't seem to find them.
User b505cabb69
08-08-2009 20:19:55
Is there a function for creating InChI Strings and InChI Keys in IJCHEM and/or JChem4Excel?
I can't seem to find them.
ChemAxon fa971619eb
09-08-2009 10:45:57
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
User de28439ce2
15-09-2010 12:36:23
Yes, indeed the attempt to generate inchi or inchikey fields crashes IJC 5.3.1. Is there a patch for this?
ChemAxon 0a9e2a55e1
16-09-2010 09:46:42
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
User 677b9c22ff
30-09-2010 04:15:05
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
ChemAxon 0a9e2a55e1
30-09-2010 09:09:47
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
ChemAxon fa971619eb
30-09-2010 09:17:53
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
User 677b9c22ff
30-09-2010 19:01:44
Hi,
molString('inchikey') works like charm.
Thank you.
Tobias