polymer storage & search

Hi, 

I have a few hundreds of polymers stored in relational database and would like to use chemAxon to index and search them. I would like to know how to do this. Particularly, I have the following questions. 

1. A polymer can have multiple valid names, for example, source-based name, structure-based name and other types of names. Can chemAxon normalize polymer names? For instance, the following 5 variations of one polymer. 

poly(but-1-ene), poly(1-ethylethylene), poly(1-butene), polybutene, polybutylene. 

Can chemAxon recognize them as one polymer?

 

2. Besides the polymer names, what other information is needed for chemAxon to search polymers? Do you need to know the repeat unit, or monomers, or the malecular weights of the polymer?

3. What is the table scheme that is required by ChemAxon to search polymers?

4. I couldn't find the document of using the Polymer Search capability in  ChemAxon website. Can someone point me to the right place?

Thanks!

Hi,

Thank you for the questions.

You may find information about polymer search features and the usage of search options in JChem here:

http://www.chemaxon.com/jchem/doc/user/query_polymer.html

http://www.chemaxon.com/jchem/doc/user/query_polymer_searchoptions.html

Our default table type "Molecule" can handle polymer structures.

In general, the determination of whether two compounds are duplicates of each other or not, happens on the basis of the chemical structure and not on the basis of  the name, but we forward your questions concerning names of polymers to our naming expert collegues.

Best regards,

Krisztina

Dear Su,

Unfortunately at this point there is no systematic support for importing or generating polymer names.

Best regards,

Daniel

Thanks for the information!

Hi Daniel, if there is no systematic support for importing or generating polymer names, how does ChemAxon index polymers and make them searchable?  

Hi,

The database handling is independent from name generation or name import, if the input source is not the polymer name, but the structure in some of the supported formats (mrv, mol, sdf…).

The database structure stores the standardized structure in cxsmiles or cxsmarts, see http://www.chemaxon.com/jchem/doc/dev/dbconcepts/index.html#tablestructure

Regards,

Robert

Hi Robert,

thanks for the clarification. If so, is there a ChemAxon tool that takes a polymer name as input and structures in various supported formats as output? The current ChemAxon N2S only converts small molecules to structures, right? Is it able to perform polymer N2S? 

For certain polymer names like poly(1,1-dichloro-2-fluoroethylene), I probably can remove the "poly" part and pass the rest to ChemAxon N2S to get structure. But I don't know how to handle more complicated polymer names like the followings:

1,2,3-tris{poly[oxy(1-methyl-2-oxoethylene)]-oxy}propane

poly{poly[poly(oxyethyleneoxyterephthaloyl)oxyethyleneoxycarbonyliminobutane-1,4-diyliminocarbonyl]-poly[poly(oxyethyleneoxysuccinyl)oxyethyleneoxycarbonyliminobutane-1,4-diyliminocarbonyl]}

Any suggestion?

Thanks.

 

Dear Su,

Indeed and unfortunately, there is no polymer N2S at the moment. It could be supported in the future but it is not scheduled yet.

Best,

Daniel