How to combine data with sdf file.

Hello, I'm a newbie in ChemAxon soft.

I need to combine sdf files with their anticacer antivity, namely with Growth Percent of different cell lines.

Mean Growth Percent I have in pdf liles, from National Cancer Institute. Sdf files were drawn by ChemDraw.
So, could you, please tell me by wich application and how it could be done? 

Hope for your understanding and help. 

Olexii Antypenko, Master of Pharmacy, PhD student.

Hi,

In Marvin you can use Structure->Edit properties to add a new property to the molecule.
Using the API it is possible by calling Molecule.setProperty(String key, String value).
Otherwise I propose to use Instant JChem or JChem for Excel to edit, visualize, or modify molecular properties.

Regards,
Domi

Hello,

Dear Domi,

I’m combining data with substances in sdf-file. I’m using for it InstantJChem.

Some data, for some substances were not measured.

My question is: what should I put in the table cells, corresponding to missing data values?

Thanks a lot.

Hi Olexxi,

I would suggest to put there no value. It means NULL value in computer science. You don't need to put there anything, right?

Filip

Hi Filip.

I'm going to build QSAR model, based on this data. So each cell of the table should have data. If the the cell would be empty, the program won't get it.

Then I think, you should create a model only from cells which have some meaningful values. For example you can make query IS NOT NULL on the field. Export results to SDF, import to new table and you have all data usable by the program...
I am afraid that if you insert anything else (e.g. 0) the algorithm will count these values and make inaccurate model. But it depends on the program you using for QSAR model?  

Would this help?

Thanks for the help. I'll try to figure out somehow.