ZINC15:What's New: Difference between revisions
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= New Resources = | = New Resources = | ||
You may now ask many questions that were not possible in ZINC12. The things you may ask about are called [[resources]]. In ZINC12, there was really only one resource - substances. Now there are 20 resources, and there will be up to 10 more in the coming year. | |||
= 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. | 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]]. | ||
= | = Also: = | ||
* InChI and InChIkey support | * InChI and InChIkey support | ||
* More catalogs [http://zinc15.docking.org/catalogs] | * More catalogs [http://zinc15.docking.org/catalogs] | ||
* faster updates | * faster updates | ||
= Under the hood = | |||
The major conceptual developments in the structure o ZINC are as follows: | |||
* mapping of data types to templates | |||
* auto rendering of relations between resources | |||
* query engine | |||
* subsets, reducing the cognitive overhead for the user | |||
We will elaborate on these themes when we have time. | |||
Back to [[:Category:ZINC15]] | Back to [[:Category:ZINC15]] | ||
[[Category:ZINC15]] | [[Category:ZINC15]] | ||
Latest revision as of 23:07, 4 January 2019
A lot.
New Resources
You may now ask many questions that were not possible in ZINC12. The things you may ask about are called resources. In ZINC12, there was really only one resource - substances. Now there are 20 resources, and there will be up to 10 more in the coming year.
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
Under the hood
The major conceptual developments in the structure o ZINC are as follows:
- mapping of data types to templates
- auto rendering of relations between resources
- query engine
- subsets, reducing the cognitive overhead for the user
We will elaborate on these themes when we have time.
Back to Category:ZINC15