Skip to content

Latest commit

 

History

History
114 lines (69 loc) · 3.11 KB

CHANGELOG.md

File metadata and controls

114 lines (69 loc) · 3.11 KB

CHANGELOG

Version 2.4.0 - 2020-02-22 (2020-02-22)

Features

  • Simplified interfaces for some internal classes
  • Type hints have been added to the source code
  • poetry is now used for dependency management

Trivial changes

  • Update of black version causing some re-formatting
  • Small changes to documentation

Version 2.3.0 - 2020-02-22 (2020-01-20)

Features

  • Add option to timeout distance calculation of route collections

Version 2.2.1 - 2020-12-18

Bugfixes

  • Include templates for producing routes in package

Version 2.2.0 - 2020-12-14 (2020-11-23)

Features

  • Add support for clustering of routes
  • Add new scorers for total price and route score
  • Add support for adding stop criteria to all stocks
  • Add stop criteria UI for Jupyter notebook

Trivial changes

  • Refactor handling of MongoDB instances
  • Refactor code to connect with REST and gRPC servers

Version 2.1.0 - 2020-12-07 (2020-11-03)

Features

  • Possibility to extract a combined tree for all predicted routes
  • New classes to use Tensorflow servers as policies

Trivial changes

  • Improved code for route visualizaition

Version 2.0.0 - 2020-11-24 (2020-09-29)

Breaking changes

  • The Reaction class is renamed to RetroReaction
  • The Policy class is renamed to ExpansionPolicy
  • config, stock, policy and scoring modules moved to aizynthfinder.context package
  • Tool "preprocess_rollout" is now called "preprocess_expansion"
  • Some of the public methods of Stock, Policy and ScorerCollection classes are renamed
  • Setting target molecule now destroys the search tree

Features

  • Add a filter policy to MCTS to remove unfeasible reactions
  • Add tools to train filter policy
  • Add logic to prevent cycle forming in MCTS by rejecting creation of parent molecule when expanding
  • Introduce new context subpackage that contains the config, stock, policy and scoring modules
  • The Stock, ExpansionPolicy, FilterPolicy and ScorerCollection classes now has a common interface for selection and loading
  • Introduce possibility to remove unsantizable reactions from template library when training
  • Catch exceptions from RDChiral more gracefully

Version 1.2.0 - 2020-11-24 (2020-09-04)

Features

  • Add score "number of pre-cursors"
  • Add score "number of pre-cursors in stock"
  • Enable the loading of MCTS configuration from dict

Bugfixes

  • Fix bug in State score for branched reaction trees
  • Fix bug in "Number of reaction" score for branched MCTS trees
  • Fix bug in Jupyter GUI when selecting policies of several available

Trivial changes

  • Update python requirement specifications

Version 1.1.0 - 2020-11-24 (2020-06-30)

Features

  • Introduce a route scoring framework
  • Flag repetetive patterns in routes so they can be hidden
  • Enable possibility to use more than one rollout policy
  • Add --nproc argument to aizynthcli to enable trivial multiprocessing

Bugfixes

  • Add missing serialization of reaction metadata

Trivial changes

  • Add consistency check between rollout neural network and template list

Version 1.0.0 - 2020-06-11

  • First public version