Merging selected structures from SD-file

User b62c1a7b33

09-06-2008 09:39:29


I have a database where some of the entries lack the structure. In a second (large) SD file I do have those missing structures. Is there an easy way to insert the structures from the SD file preferably without adding all the unwanted entries to my DB. I noticed that you cannot fill in structures when merging during import, do I have any alternatives (without resorting to extending IJC as shown in the developers guide)?

Kind regards,


ChemAxon fa971619eb

09-06-2008 09:47:25

You are correct that the strucutre field cannot currently be merged.

I don't think there is a simple solution to this.

Probably the best answer is to write a simple Java program that read the file and loaded the strucutres into the JChem table. You could do this just with the JChem API and would not need to write an IJC extension.

These are the 2 key classes you would need to use: