how to improve Accuracy JChem Base Search

Hey Guys

I had a probmle in jChem Search, i'm using the jChem Base with .Net platform. and we have used the code which is provided in the jchem examples.

while searching substructure, other molecules(which is not matched) also comming in the list.

please give me any idea how to improve the accuracy in  jChem search with jchem base.

Thank you

Regards

Sarma

Hi Sarma,

 

which version do you use?

We should reproduce your problem to solve it.

Could you send details of it (query, hits, file/table you search in), please.

 

Best regards,

Gabor Vasko

Hi Gvasko

Thank you so much for your responce

I have used the jChem 5.3 with .net apis.

 

 

Regards

Sarma

 

hi gvasko

here are the complete details :

i did the falowing steps :

1. Dtabase created with jChem Manager

 

 

 

 

Dear Sarma,

could you please specify the minor version of JChem .NET API you are using?

5.3.0, 5.3.1
or 5.3.2, which is the newest?

Thank you,

Viktor

 

Hi gvasko

here are the complete details :

i did the falowing steps :

1.  Dtabase created with jChem Manager(table : see the screenshot  of jchem manager window which i have used)

2.  I've writen a interface for inserting molecules

3.  writen a search function based on search class provided in the jChem Api. which is extended from jChem Base Examples.

Problem :

when i search, i'm not geting 100% accuracy. you can reffer the data.zip contains all files.

screenshot which i have used to create the database

mol files which i have inserted in database and query mol

when i search with substructure, all are comming.

 

i'm in urgency for some project,  I would appriciate if you can help me in this.

 

Regards

Sarma

Dear Hamoriviktor

i have used the JChem__NET_API_5_3_0_2, kindly help me in this.

complete problem with substructure search. is there any thing else i need to  know. i  ref. JChemBaseSearch example.

 Regards

Sarma

Dear Sarma,

re API library it is very old, please ugrade to the newest one.

plase send us the complete code.

Viktor

Dear Hamoriviktor

i have check with new version but there is some error with new version.

i have instaled the new version and added reffrance to my project when compile and execute

"Object reffrance not set to the instance of the object"

but same it's  working good with the previous version. but accuracy is not there.

Thank you

 

Regards

Sarma

 

 

 

Dear Sarma,

can I have a look at your code snippet, which does not work?

Please send it to us. Would be nice if we could get the whole search code, just to be able to help you.

Viktor

Hi Sarma,

you can found the solution for this error here. See  getConnectionHandler method.

Gabor Vasko

Dear Hamoriviktor

Thank you and I apologize for the delay sending code. Please find demo project which I have created for experimental purpose.

Please add the reference of .Net API’s (5.2.0) due to size constraint I can’t upload complete project.

Thank you

Regards

Sarma

Hi Sarma,

I have investigate the problem with "Object reffrance not set to the instance of the
object" error and I managed to reproduce it using the database you provided. I believe the problem was that the database upgrade was not performed well. After I created a new database using JChem Manager version 5.3.3 this error did not appear any more and the search was running without exceptions.

You might have to set the license path before running the search method in order to avoid getting and invalid license exception, you can do that by adding the following code line:

LicenseHandler.getInstance().setLicenseFile(pathToLicenseFile);

Please let us know if you still have problems with the search accuracy after upgrading the database.

 

Regards,

Catalin.