SDF File Fragmentation

Hi!

Is there a facility in Chemaxon to achieve the below long felt want!

As a very basic Open Babel GUI user, I want to separate an SDF file where each record has multiple structures into disconnected fragments - but also wish to copy the associated data (eg <Record ID> etc) from each record to each of the disconnected fragments. 
Any ideas?

Eddie

Hi Eddie,

There might be a way using more subsequent imports and utilizing map and merge import. See the tutorial for better import understanding:
http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/tutorials/ImportMapMerge/htmlFiles/ImportMapMerge.html#Import2 />For example:
During he second import into the same table one can map different field in SD file to the structure field.
Then there will be  2 records in database table for one record in SD file, But each will have different structure fragment.

There is also limitation that each record can have only one structure field which support structure search. Other structure fragment in a record can be represented as smiles strings. These can be visualized as molecules, but are not regular structures in terms of chemical search.

Hope it helps. Thanks for the question!

Filip

fzimandl wrote:

There is also limitation that each record can have only one structure field which support structure search. Other structure fragment in a record can be represented as smiles strings. These can be visualized as molecules, but are not regular structures in terms of chemical search. Hope it helps. Thanks for the question! Filip

Hi Filip,

Thank you for your reply. Could we do 2,3 etc database tabels with the one structure in one record. Than I would like to place the same compound ID like one-to-one. And finally, make a view where each box take the structure from each table. Than we could make something like reaction.

I ask this due to I have old ISIS Base, where each record has multiple structures. And now I am transfer it into the JChem

 

Regards,

Kostya

Hi Kostya,

sure you can do this.

Here is tutorial guiding step-by-step how to create relations from scratch:
https://docs.chemaxon.com/display/instantjchem/Building+a+relational+form+from+scratch 

Also related entry in our documentation:
https://docs.chemaxon.com/display/instantjchem/Editing+Relationships 

Note that if you want to use the same field in more relationships, then you have to uncheck "Create DB constraints" checkbox.

Hope it help.

Regards,
Filip