Loading several files at a same time in InstantJChem

Dear all,

In InstantJChem, I want to import several files in a same schema because things go faster than on a big one (for merging for instance). Do I have to import them one by one or is it a way to select all of them? And they will import them one after another?

Thanks a lot,

Emilie

Hi Emilie,

 

I think these scripts should help you get started on this one, although check the edit section for each params.

http://www.chemaxon.com/instantjchem/ijc_latest/docs/developer/scripts/data_merger_from_SDF.html

http://www.chemaxon.com/instantjchem/ijc_latest/docs/developer/scripts/CDX_file_importer.html

 

I think you would need elements of both for what you want to do ?

 

Thanks,

Daniel.

If I have well understood, I have to do my own script for my request.

There is no way to do it with IJC interface? 

Since it is a hybrid of these two scripts, I suspect yes or we can assist you with it. I don't think you can select multiple files for input or import folder contents with current Import Dialog which is one at  time...

Daniel.

You could also concatenate your SDF files into one big one prior to loading, however if you go too large for a particular set up you may run into scaling issues, we are putting together a systems requirements page currently to assist in set up decisions...

Hi Emilie - my colleague FIlip Zimandl is going to do this merge for you - we will need to get in touch and arrange deployment of the resultant script to you.

Daniel.

Ok, thanks a lot.

Emilie, please try attached script.

It will import all SDF files in a given directory and its subdirectories to datatree. You must specify the directory path you wish to search for SDF files to import. It has the weakness that it imports all fields found in SDF file as String fields regardless its actual content - you might want to use the function on the field after import is finished; r-click on the column header and select Convert type... menu item.

Filip