From 98e970e215d2d0d32097188d8236ac76bdb56ed9 Mon Sep 17 00:00:00 2001 From: "Genheden, Samuel" Date: Tue, 12 Mar 2024 12:14:04 +0100 Subject: [PATCH] Add version info --- CHANGELOG.md | 11 +++++++++++ README.md | 1 + docs/conf.py | 2 +- pyproject.toml | 2 +- 4 files changed, 14 insertions(+), 2 deletions(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index b9176c1..0684879 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -1,5 +1,16 @@ # CHANGELOG +## Version 1.4.0 - 2024-03-12 + +### Features + +- Adding support reading and processing routes +- Extracting co-reactant for ChemicalReaction class + +### Trivial changes + +- Making help for pipeline runner more simple + ## Version 1.3.0 - 2024-01-09 ### Features diff --git a/README.md b/README.md index 146205d..b2328da 100644 --- a/README.md +++ b/README.md @@ -52,6 +52,7 @@ The package is divided into (currently) three sub-packages: * `chem` - chemistry routines like template extraction or reaction cleaning * `data` - routines for manipulating various reaction data sources * `pipeline` - routines for building and executing simple pipelines for modifying and analyzing reactions +* `routes` - routines for handling synthesis routes The full auto-generated API document is available [here](https://molecularai.github.io/reaction_utils/), and the documentation also provides a few examples on common tasks. diff --git a/docs/conf.py b/docs/conf.py index 2d4856a..8800d57 100644 --- a/docs/conf.py +++ b/docs/conf.py @@ -6,7 +6,7 @@ project = "ReactionUtils" copyright = "2022, Molecular AI group" author = "Molecular AI group" -release = "1.3.0" +release = "1.4.0" extensions = [ "sphinx.ext.autodoc", diff --git a/pyproject.toml b/pyproject.toml index c2260ea..3d4afb5 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "reaction_utils" -version = "1.3.0" +version = "1.4.0" description = "Utilities for working with reactions, reaction templates and template extraction" authors = ["Genheden, Samuel ", "Kannas, Christos "] license = "Apache-2.0"