Name to Structure

User dfeb81947d

25-07-2005 13:09:41

Dear Support,





I'd like to know if a plugin, a class or methods would be available in JChem that allow a user to transform IUPAC Name and/or CAS Name into structure.


Is it something possible? Have you thought about adding it to JChem?


Could it interest some of your customers or partners?





Thank you for your answer.


Warmest regards


Jacques

ChemAxon 43e6884a7a

25-07-2005 13:21:34

We plan to add this feature, but haven't started implementing it. Currently, we are working on structure to IUPAC name conversion.

User dfeb81947d

25-07-2005 13:51:14

Thank you for your reply.


Good to know, I'm lookinf forward to try those new features.





Best Regards


Jacques

User e34a92cce5

04-08-2005 13:44:02

Will this feature allow users to get IUPAC names for existing structures in the structureTable or do we have to go through the importing routine all over again


Thanks!


Renju

ChemAxon 9c0afc9aaf

04-08-2005 13:59:23

Hi Renju,





We do not plan to include the IUPAC names into the structure table, so you will not have to import them again either.





The name generation will be available from the API (so you can generate names on-the-fly when displaying them), and from Marvin applet and bean menus.





Best regards,





Szilard

ChemAxon 9c0afc9aaf

05-08-2005 09:34:55

PS:





On the long run we plan to allow adding user columns with automatically computed values.


A Chemical Terms expression will be assigned to each column, and its result will be stored in the column during insert and update operations.


You can read more about Chemical Terms here:


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





This can be also used to fill a column with the IUPAC names.


(Storing prediction values this way will also be very useful)





Best regards,





Szilard

User c23c5e9da4

31-03-2006 18:44:56

I've noticed in the latest marvin their is a name to structure plugin but I can't get it to work - it looks like it is looking for a file it can't find.





java.lang.NullPointerException: in is null


at java.util.zip.ZipInputStream.<init>(ZipInputStream.java:55)


at chemaxon.marvin.syng.IUPACDict.<init>(IUPACDict.java:161)


at chemaxon.marvin.syng.SyNG.<init>(SyNG.java:49)


at chemaxon.marvin.syng.SyNGPlugin.<init>(SyNGPlugin.java:66)


at sun.reflect.NativeConstructorAccessorImpl.newInstance0(Native Method)


at sun.reflect.NativeConstructorAccessorImpl.newInstance(NativeConstructorAccessorImpl.java:39)


at sun.reflect.DelegatingConstructorAccessorImpl.newInstance(DelegatingConstructorAccessorImpl.java:27)


at java.lang.reflect.Constructor.newInstance(Constructor.java:274)


at java.lang.Class.newInstance0(Class.java:308)


at java.lang.Class.newInstance(Class.java:261)


at chemaxon.marvin.plugin.CalculatorPlugin.create(CalculatorPlugin.java:168)


at chemaxon.marvin.plugin.PluginFactory$PluginRecord.loadPlugin(PluginFactory.java:286)


at chemaxon.marvin.plugin.PluginFactory$PluginRecord.getPlugin(PluginFactory.java:215)


at chemaxon.marvin.plugin.PluginFactory.getPlugin(PluginFactory.java:647)


at chemaxon.marvin.plugin.CalculatorPluginManager.runPlugin(CalculatorPluginManager.java:100)


at chemaxon.marvin.plugin.CalculatorPluginManager.callback(CalculatorPluginManager.java:77)


at chemaxon.marvin.plugin.PluginManager.callback(PluginManager.java:88)


at chemaxon.marvin.common.swing.MolPanel.run(MolPanel.java:2374)


at java.lang.Thread.run(Thread.java:534)

ChemAxon 7c2d26e5cf

03-04-2006 14:31:05

The IUPAC Naming plugin is still under development. We will remove this plugin from the final release (Marvin 4.1) because it is not ready yet.