ZINC20:Getting started: Difference between revisions

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ZINC20 is the first new version of ZINC in 5 years.
ZINC20 is the first new version of ZINC in 5 years.
It builds on the previous version [[ZINC15:Getting started]].
It builds on the previous version [[ZINC15:Getting started]].
It looks a lot like ZINC15.  Behind the scene, it is designed to be more scalable.  
It looks a lot like ZINC15.  Behind the scenes, it is designed to be more scalable.  


= Primary innovation =  
= Primary innovation =  
The main new feature is the use of Smallworld and Arthor for database searching.  
There are two main features:
* We now use Smallworld and Arthor for database searching.
* The database has grown and has been engineered to grow further.  


All documentation on this wiki for ZINC15 should apply to ZINC20.  
All documentation on this wiki for ZINC15 should apply to ZINC20.  
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* ZINC20 now has a more powerful database behind it (PostgreSQL 12.0 instead of 9.2 in ZINC15).  
* ZINC20 now has a more powerful database behind it (PostgreSQL 12.0 instead of 9.2 in ZINC15).  
* new version of RDKit (2019_3 instead of 2015_3)
* new version of RDKit (2019_3 instead of 2015_3)
* We now use database partitions on the substance table to make the database easier to maintain.  
* We now use 1000 database partitions on the substance table to make the database easier to maintain.
* we have stopped using pre-calculated fingerprints in the database.  These still exist (Sep 2020) but we intend that they will go away.


[[Category:ZINC20]]
[[Category:ZINC20]]

Latest revision as of 02:13, 25 September 2020

ZINC20 is the first new version of ZINC in 5 years. It builds on the previous version ZINC15:Getting started. It looks a lot like ZINC15. Behind the scenes, it is designed to be more scalable.

Primary innovation

There are two main features:

  • We now use Smallworld and Arthor for database searching.
  • The database has grown and has been engineered to grow further.

All documentation on this wiki for ZINC15 should apply to ZINC20.

Nerdy details

  • ZINC20 now has a more powerful database behind it (PostgreSQL 12.0 instead of 9.2 in ZINC15).
  • new version of RDKit (2019_3 instead of 2015_3)
  • We now use 1000 database partitions on the substance table to make the database easier to maintain.
  • we have stopped using pre-calculated fingerprints in the database. These still exist (Sep 2020) but we intend that they will go away.