foolish question: where is the reaction library?

I am a fresh here. I don't know where I can find the reaction library, for after the installation of JChem, there are only 12 reactions in my Reactor.


Could anybody tell me that where I can find the biggest library and what kind of file it is and how to put it to use.





Thanks a lot.

The reaction library is part of the Reactor Pro package, so it is not provided by default int the standard Reactor package. The reactions are located in a password protected zip file called chemaxon_reaction_library.zip


Please contact our sales in email to acquire the password.

For academic users the reaction library is included in the free provision. Please see this post for details (you will need to be logged into the forum to access this academic package subscriber area only forum)





Alex

I am using the Reactor component in Pipeline Pilot for enumeration. The SMIRKS that work using Pipeline Pilot's enumerator and in Daylight do not work with Reactor in Pipeline Pilot.  Is there a bug?

I am using Library MCS in Pipeline Pilot.  We have 2 parameters that we can change towards the outcome of clustering, the method (exact, fast, very fast) and MCS size (default is 9).  I noticed very big clusters which actually embed two or more clusters within each big cluster.   Changing the MCS size or method does not split these big clusters.





What is the parameter that I can use that will allow me to split these clusters.

Quote:

I am using the Reactor component in Pipeline Pilot for enumeration. The SMIRKS that work using Pipeline Pilot's enumerator and in Daylight do not work with Reactor in Pipeline Pilot.  Is there a bug?

Reactor supports SMIRKS even including the entire SMARTS feature set for generic transforms. Copuld you please provide an example that is not working?

Quote:

I am using Library MCS in Pipeline Pilot.  We have 2 parameters that we can change towards the outcome of clustering, the method (exact, fast, very fast) and MCS size (default is 9).  I noticed very big clusters which actually embed two or more clusters within each big cluster.   Changing the MCS size or method does not split these big clusters. What is the parameter that I can use that will allow me to split these clusters.

This is a different topic, could you please post your question in the Library Profiling topic?

Quote:

I am using the Reactor component in Pipeline Pilot for enumeration. The SMIRKS that work using Pipeline Pilot's enumerator and in Daylight do not work with Reactor in Pipeline Pilot. Is there a bug?

Yes this was a bug in the Pipeline Pilot component.


There is no need to send an example.


Tha bug has been fixed and will work fine in the next release which should come out this week.


Until then you may specify the reactions as files.





Thank you for reporting this.





Best regards,





Szilard

Dear all,

Is the Chemaxon Reaction Library in JChem 5.2.2 corrupt? When I try to open it, it gives me the message:

Start of central directory not found: Zip file corrupt.

This means I cannot even put in the password associated with my academic licence.

Am I doing something wrong?

Thanks

Claude

You are right, the archive seems corrupt, we will correct it asap and notify you as soon as it can be downloaded. Thank you, Claude,  for the notification and sorry about the inconveniences.

Sorry for the delayed response, but we are having our European User Group Meeting at the moment.

The corrected version of the file has been uploaded and can be downloaded.

 

Best regards,

 

Szilard

Many thanks...the reaction library file works fine now.

Claude

Many reactions were missing from the recovered zip file, we've just restored them. Please download it again.

Hi, I just installed JChem, and have an Academic research license with Reactor enabled.

The list of default reactions in Reactor is empty, where can I get these?

Thanks,

Evert

Hi,

Reaction library download link: http://www.chemaxon.com/download/configuration-files/

Thank you!

Unfortunately it does not contain the rather common Knoevenagel condensation...

It does however have the Hantsch pyridine synthesis, which is in essence also a Knoevenagel condensation. Strange indeed.

It would be nice if there would be some sort of repository for these reactions in mrv format, perhaps a wiki ? Then we (and people like Evert) could add suggestions there, they could be audited and everyone can enjoy the results.

Ellert van Koperen wrote:

It would be nice if there would be some sort of repository for these reactions in mrv format, perhaps a wiki ? Then we (and people like Evert) could add suggestions there, they could be audited and everyone can enjoy the results.

We are working on it. Details will be shared later.

I think you should install Jchem, it will help you fix your problem.