Reaction-utils

Latest version: v1.4.0

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1.4.0

Features

- Adding support for reading and processing routes
- Extracting co-reactant for ChemicalReaction class

Trivial changes

- Making help for pipeline runner simpler

1.3.0

Features

- Adding support for Condensed Graph of Reaction
- Adding support for flagging stereocontrolled reactions
- Adding routines for desalting reactions
- Adding routines for identifying reaction centers
- Adding several dataframe modifying actions
- Adding several reaction modifying actions

Trival changes

- Unifying routines to make and concatenate batches

1.2.0

Features

- Adding pipeline actions for identifying RingBreaker reactions
- Adding support for extracting new type of RingBreaker templates

1.1.1

Trival changes

- Change project name to reaction-utils
- Change RDChiral dependency to pypi package

1.1.0

Features

- Support for importing and preparing reactions from the Open reaction database

Bug-fixes

- Multiplatform support for RInChI features
- Checking if RDKit Contrib folder is properly installed
- Documentation errors corrected

Trivial changes

- Updating RDkit dependency to use pypi package
- Replacing used timeout package

1.0.0

- First stable version

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