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 | It looks a lot like ZINC15. Behind the scenes, it is designed to be more scalable. | ||
= Primary innovation = | = 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. | 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.