ZINC15:What's New - Revision history

Khtang: /* Faster */

2019-01-04T23:07:21Z

Faster

← Older revision		Revision as of 23:07, 4 January 2019
Line 7:		Line 7:

	= 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. 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.		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 =

Frodo: asdf

2015-10-02T00:16:29Z

asdf

← Older revision		Revision as of 00:16, 2 October 2015
Line 16:		Line 16:
	* 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]]

Frodo: jk

2015-10-01T11:45:39Z

← Older revision		Revision as of 11:45, 1 October 2015
Line 4:		Line 4:

	= New Resources =		= 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~~.		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 =

Frodo: asdf

2015-10-01T04:11:46Z

asdf

← Older revision		Revision as of 04:11, 1 October 2015
Line 4:		Line 4:

	= New Resources =		= New Resources =
	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.		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 =		= Faster =

Frodo: asdf

2015-10-01T04:11:13Z

asdf

← Older revision		Revision as of 04:11, 1 October 2015
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

Frodo: asfd

2015-09-26T01:11:55Z

asfd

← Older revision		Revision as of 01:11, 26 September 2015
Line 1:		Line 1:
	A lot ~~is now~~.		A lot.

	{{TOCright}}		{{TOCright}}

	= 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 ~~in the results~~ are called ~~"Resources". We have a special page devoted to explaining what these resources are and why you might want to use them.~~ [[ZINC15:~~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.

	= Faster =		= Faster =
	ZINC15 is faster than ZINC12 thanks to [[RDKit]] and [[PostgreSQL]]. ~~As a result,~~ we can now offer complete database searches, resulting in better answers to ~~questions~~.		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.

	= New Questions =		= New Questions =
Line 15:		Line 15:
	* InChI and InChIkey support		* InChI and InChIkey support
	* Action support		* Action support
	* More catalogs [http://zinc15.docking.org~~:8015~~/catalogs/]		* More catalogs [http://zinc15.docking.org/catalogs]
	* faster updates		* faster updates

			Back to [[:Category:ZINC15]]
	Back to [[Category:ZINC15]]
	[[Category:ZINC15]]		[[Category:ZINC15]]

Frodo: asdf

2015-03-25T21:15:35Z

asdf

← Older revision		Revision as of 21:15, 25 March 2015
Line 1:		Line 1:
	~~What is new in ZINC15:~~		A lot is now.

	A lot is ~~new~~.

	{{TOCright}}		{{TOCright}}
Line 17:		Line 15:
	* InChI and InChIkey support		* InChI and InChIkey support
	* Action support		* Action support
			* More catalogs [http://zinc15.docking.org:8015/catalogs/]
			* faster updates


	Back to [[Category:ZINC15]]		Back to [[Category:ZINC15]]
	[[Category:ZINC15]]		[[Category:ZINC15]]

Frodo: asdf

2015-03-25T20:47:19Z

asdf

← Older revision		Revision as of 20:47, 25 March 2015
Line 2:		Line 2:

	A lot is new.		A lot is new.

			{{TOCright}}

	= New Resources =		= New Resources =

Frodo: asdf

2015-03-25T20:46:50Z

asdf

New page

What is new in ZINC15:

A lot is new.

= 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 in the results are called "Resources". We have a special page devoted to explaining what these resources are and why you might want to use them. [[ZINC15:Resources]]

= Faster =
ZINC15 is faster than ZINC12 thanks to [[RDKit]] and [[PostgreSQL]]. As a result, we can now offer complete database searches, resulting in better answers to questions.

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

= And don't forget! =
* InChI and InChIkey support
* Action support

Back to [[Category:ZINC15]]
[[Category:ZINC15]]