ZINC15:What's New: Difference between revisions

From DISI
Jump to navigation Jump to search
(asfd)
(asdf)
Line 4: Line 4:


= New Resources =  
= New Resources =  
In ZINC12, no matter what the question, the answer was always "molecules".  In ZINC15, it is now possible to ask many other kinds of questions.  The types of things you make ask about are called [[:Category:ZINC15:resources | resources]]. Thus Substances is a resource, the querying of which is most of what was available in ZINC12.
You may now ask many questions that were not possible in ZINC12.  The things you make ask about are called [[:Category:ZINC15:resources | resources]]. In ZINC12, there was really only one resource - substances.  Thus Substances is a resource, the querying of which is most of what was available in ZINC12.


= Faster =  
= Faster =  
ZINC15 is faster than ZINC12 thanks to [[RDKit]] and [[PostgreSQL]].  The good side of this is that we can now offer complete database searches, resulting in better estimates of the true answers.  The bad side is that it has allowed us to be ambitious, and we have allowed many queries that are quite ambitious and correspondingly may take a long time to run.  The goal is to have these long runing queries automatically re-routed to batch mode, but we are not there yet.  
ZINC15 is faster than ZINC12 thanks to [[RDKit]] and [[PostgreSQL]].  The good side of this is that we can now offer complete database searches, resulting in better estimates of the true answers.  On the other hand, this new software has raised our ambitions, and many new queries that are now possible that may take a long time to run.  The goal is to have these long running queries automatically re-routed to batch mode, but we are not there yet.  


= New Questions =  
= New Questions =  
See our examples page for examples of the new questions that may be asked.  [[ZINC15:examples]].
See our examples page for examples of the new questions that may be asked.  [[ZINC15:examples]].


= And don't forget! =  
= Also: =  
* InChI and InChIkey support
* InChI and InChIkey support
* Action support
* More catalogs [http://zinc15.docking.org/catalogs]
* More catalogs [http://zinc15.docking.org/catalogs]
* faster updates
* faster updates

Revision as of 04:11, 1 October 2015

A lot.

New Resources

You may now ask many questions that were not possible in ZINC12. The things you make ask about are called resources. In ZINC12, there was really only one resource - substances. Thus Substances is a resource, the querying of which is most of what was available in ZINC12.

Faster

ZINC15 is faster than ZINC12 thanks to RDKit and PostgreSQL. The good side of this is that we can now offer complete database searches, resulting in better estimates of the true answers. On the other hand, this new software has raised our ambitions, and many new queries that are now possible that may take a long time to run. The goal is to have these long running queries automatically re-routed to batch mode, but we are not there yet.

New Questions

See our examples page for examples of the new questions that may be asked. ZINC15:examples.

Also:

  • InChI and InChIkey support
  • More catalogs [1]
  • faster updates

Back to Category:ZINC15