Merge pull request #10 from MolecularAI/release-1.1.1

Release 1.1.1

CHANGELOG.md

@@ -1,5 +1,12 @@
 # CHANGELOG
 
+## Version 1.1.1 - 2022-08-31
+
+### Trival changes
+
+- Change project name to reaction-utils
+- Change RDChiral dependency to pypi package
+
 ## Version 1.1.0 - 2022-08-31
 
 ### Features
@@ -19,4 +26,4 @@
 
 ## Version 1.0.0 - 2022-07-01
 
-- First stable version
+- First stable version

README.md

@@ -25,7 +25,7 @@ If you find an issue on a Windows or macOS platform, we might be able to fix, bu
 
 Setup your python environment and then run
 
-    pip install rxnutils
+    pip install reaction-utils
 
 Consult the documentation for further information.
 

docs/conf.py

@@ -6,7 +6,7 @@
 project = "ReactionUtils"
 copyright = "2022, Molecular AI group"
 author = "Molecular AI group"
-release = "1.1.0"
+release = "1.1.1"
 
 extensions = [
     "sphinx.ext.autodoc",

docs/index.rst

@@ -21,7 +21,7 @@ For most users it is as simple as
 
 .. code-block::
 
-    pip install rxnutils
+    pip install reaction-utils
 
 
 `For developers`, first clone the repository using Git.
@@ -60,4 +60,4 @@ Limitations
     uspto
     ord
     pipeline
-    rxnutils
+    rxnutils

pyproject.toml

@@ -1,19 +1,22 @@
 [tool.poetry]
-name = "rxnutils"
-version = "1.1.0"
+name = "reaction_utils"
+version = "1.1.1"
 description = "Utilities for working with reactions, reaction templates and template extraction"
 authors = ["Genheden, Samuel <[email protected]>", "Kannas, Christos <[email protected]>"]
 license = "Apache-2.0"
 readme = "README.md"
 homepage = "https://github.com/MolecularAI/reaction_utils/"
 repository = "https://github.com/MolecularAI/reaction_utils/"
 documentation = "https://molecularai.github.io/reaction_utils/"
+packages = [
+    { include = "rxnutils" }
+]
 
 [tool.poetry.dependencies]
 python = "^3.8"
 pandas = "^1.0.0"
 xxhash = "^2.0.0"
-rdchiral = { git = "https://github.com/connorcoley/rdchiral.git" }
+rdchiral = "^1.1.0" 
 PyYAML = "^5.4.1"
 swifter = "^1.0.9"
 metaflow = "^2.6.3"