query interface

Hi all, and all the best wishes for this new year...


I just updated to JChem3.2.3 and re-wrote my web interface accordingly, and I saw that the new query interface had 2 new fields: "Similarity type" and "Screening Config" (which has a weird De-and nothing else visible- value), and I saw in the code <!-- filled later by Javascript -->


This is also true in the demo online.


Could you tell me how to implement new descriptors (not embedded?), and more importantly how to show different screening configs?


Thanks


Nicolas

Hi Nicolas,





happy new year to you too!





A short, yet useful example on how to implement custom descriptor is given in the JChem developers guide: http://www.chemaxon.com/jchem/doc/guide/screen/index.html#custom. There aren't enough explanations given, will improve this document later.





Several users managed to create their own descriptors based on this guide and on the assistance they got on this forum (so, please, feel free to ask if you need further advice). An example of such descriptor, that its author put in the public domain, can be downloaded from our Contrib forum: http://www.chemaxon.com/forum/ftopic352.html.





Regarding different screening configs: these need to be stored as individual configurations in the database (see option a in generatemd (http://www.chemaxon.com/jchem/doc/user/GenerateMD.html#usage). This document also describes the screening configurations.





Does this help at all?





Best regards,


Miklos

Thanks, it is a start, I did not know where to look, in the database or in the jsp/javascript code...


I will let you know...


Nicolas