Difference between revisions of "ZINC8:Release notes"

From DISI
Jump to navigation Jump to search
m
Line 1: Line 1:
Release notes for ZINC version 8, released in January 2008.
+
Release notes for ZINC version 8, released June 18, 2008. ZINC 8 was available in beta form for most of 2008 prior to this date.
 +
 
 
{{TOCright}}
 
{{TOCright}}
 
= Features =  
 
= Features =  
Line 14: Line 15:
 
* MLSMR
 
* MLSMR
 
* NCI plated 2007
 
* NCI plated 2007
 +
* Drugbank
  
 
== New compounds ==
 
== New compounds ==
* Over 10 M compounds total
+
* Over 8.5 M compounds total
* 7M purchasable with zero rule of 5 violations
+
* 8 M purchasable compounds
 +
* 5 M purchasable with zero rule of 5 violations
 
* 1.1M purchasable with zero "rule of 3.5" violations aka "lead-like"
 
* 1.1M purchasable with zero "rule of 3.5" violations aka "lead-like"
 
* 63K purchasable with zero "rule of 2.5" violations aka "frag-like"
 
* 63K purchasable with zero "rule of 2.5" violations aka "frag-like"
  
 
== New look and feel ==
 
== New look and feel ==
* css pull down menus for easier navigation
+
* pull down menus for easier navigation
*  
+
* if it does not work, try a newer browser. (e.g. Firefox 3!)
  
 
== New features ==
 
== New features ==
 
* all new upload feature
 
* all new upload feature
 
* XML RPC support for uploads
 
* XML RPC support for uploads
* new often-requested subsets
+
* subset create feature works.
 
*  
 
*  
  
Line 34: Line 37:
  
 
== Broken molecules ==
 
== Broken molecules ==
* one
+
* about 135,000 broken molecules were removed from ZINC
  
 
== Duplicates ==
 
== Duplicates ==
* one
+
* about 400,000 duplicates were removed from ZINC
  
 
== Subsetting ==
 
== Subsetting ==
* one
+
* The subset feature has been significantly upgraded, and now seems to work for most cases we have tried.
  
 
== Uploading ==
 
== Uploading ==
* one
+
* Uploading works, and has been stress-tested by thousands of uploads. Of course, it can still break tomorrow...
 
 
== Discontinued vendors ==
 
* Chemstar
 
 
 
  
 
[[Category:Release notes]]
 
[[Category:Release notes]]
 
[[Category:ZINC]]
 
[[Category:ZINC]]

Revision as of 22:05, 18 June 2008

Release notes for ZINC version 8, released June 18, 2008. ZINC 8 was available in beta form for most of 2008 prior to this date.

Features

New vendors

  • Adesis
  • Asymchem
  • Biosynth
  • CiVentiChem
  • SynQuest
  • Zannan

(there are at least 6 more John)

New database sources

  • MLSMR
  • NCI plated 2007
  • Drugbank

New compounds

  • Over 8.5 M compounds total
  • 8 M purchasable compounds
  • 5 M purchasable with zero rule of 5 violations
  • 1.1M purchasable with zero "rule of 3.5" violations aka "lead-like"
  • 63K purchasable with zero "rule of 2.5" violations aka "frag-like"

New look and feel

  • pull down menus for easier navigation
  • if it does not work, try a newer browser. (e.g. Firefox 3!)

New features

  • all new upload feature
  • XML RPC support for uploads
  • subset create feature works.

Fixes

Broken molecules

  • about 135,000 broken molecules were removed from ZINC

Duplicates

  • about 400,000 duplicates were removed from ZINC

Subsetting

  • The subset feature has been significantly upgraded, and now seems to work for most cases we have tried.

Uploading

  • Uploading works, and has been stress-tested by thousands of uploads. Of course, it can still break tomorrow...