Exporting SD files

User e05b1833aa

10-09-2008 09:14:24


Is there a way to specify which database field will be used as compound name when exporting a set of compounds to an SD file? Or do you know another trick to fix this (preferrably avoiding Perl scripting etc)? In my particular case I have CAS numbers as a fielD in the database, which I would like to use further on as the unique identifier for each compound.



ChemAxon fa971619eb

10-09-2008 11:51:45

By the "compound name" do you mean the field that appears in the SD file above the CTAB balock?

If so, then IJC does not currently support import or export of this, but we do plan to add this capability.


User e05b1833aa

10-09-2008 12:03:53

By compound name I mean a unique identifier for each compound, corresponding to Cdid in IJC. Problems arise when one wants to merge several SD files exported from IJC, since there will be multiple entries with the same Cdid. So is there any way to change the Cdid values to for example the supplier catalogue number or the CAS number?

Compound names usually are all the way at the top of an SD file, or just before the $$$$ separator between two molecules, or both.

ChemAxon fa971619eb

10-09-2008 12:36:18

IJC lets you export any field that is present in the data, so if you have a field with a particular IDs that you want then you should be able to export it.

You might need to rename the field if it has different names in different data sets, but once you do that you should be able to use that as your ID field in your exported data.