synkit 0.0.17__tar.gz → 1.1.0__tar.gz

{synkit-0.0.17 → synkit-1.1.0}/.gitignore

@@ -2,7 +2,7 @@
 *cachedir
 *.csv
 */catboost_info/*
-*.ipynb
+
 *.json
 *.pkl.gz
 *.pdf
@@ -11,9 +11,11 @@
 dev/*
 *.rdf
 test_syn_reactor.py
+*.ipynb
 Data/Benchmark/*
-# *.png
 *.json.gz
+# *.png
+
 run.sh
 docs/*
 run_rdcanon.py
@@ -21,3 +23,4 @@ Data/Fragment/*
 test_partial.py
 Data/Benchmark/synthesis/*
 Data/USPTO/*
+crn/*

{synkit-0.0.17 → synkit-1.1.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: synkit
-Version: 0.0.17
+Version: 1.1.0
 Summary: Utility for reaction modeling using graph grammar
 Project-URL: homepage, https://github.com/TieuLongPhan/SynKit
 Project-URL: source, https://github.com/TieuLongPhan/SynKit
@@ -44,7 +44,7 @@ Description-Content-Type: text/markdown
 
 **Toolkit for Synthesis Planning**
 
-SynKit is a collection of tools designed to support the planning and execution of chemical synthesis. 
+SynKit is a collection of tools designed to support the planning and execution of chemical synthesis. Check out the [documentation](https://tieulongphan.github.io/SynKit/) for a comprehensive description of its features.
 
 ![SynKit](https://raw.githubusercontent.com/TieuLongPhan/SynKit/main/Data/Figure/synkit.png)
 
@@ -96,7 +96,7 @@ For more details on each utility within the repository, please refer to the docu
    ```bash
    docker pull tieulongphan/synkit:latest
    # or a specific version:
-   docker pull tieulongphan/synkit:0.1.0
+   docker pull tieulongphan/synkit:1.0.0
    ```
    Run a container (sanity check):
    ```
@@ -105,7 +105,7 @@ For more details on each utility within the repository, please refer to the docu
 
 ## Contribute
 
-We're welcoming new contributors to build this project better. Please not hesitate to inquire me via [email][tieu@bioinf.uni-leipzig.de].
+We're welcoming new contributors to build this project better. Please not hesitate to inquire me via [email](tieu@bioinf.uni-leipzig.de).
 
 Before you start, ensure your local development environment is set up correctly. Pull the latest version of the `main` branch to start with the most recent stable code.
 
@@ -166,10 +166,11 @@ git pull
 - [Tieu-Long Phan](https://tieulongphan.github.io/)
 - [Klaus Weinbauer](https://github.com/klausweinbauer)
 - [Phuoc-Chung Nguyen Van](https://github.com/phuocchung123)
+- [Tuyet-Minh Phan](https://github.com/tuyetminhphan)
 
 ## Publication
 
-[**SynKit**: An Advanced Cheminformatics Python Library for Efficient Manipulation and Analysis of Chemical Reaction Data]()
+[**SynKit**: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis](https://pubs.acs.org/doi/full/10.1021/acs.jcim.5c02123)
 
 
 ## License

{synkit-0.0.17 → synkit-1.1.0}/README.md

@@ -13,7 +13,7 @@
 
 **Toolkit for Synthesis Planning**
 
-SynKit is a collection of tools designed to support the planning and execution of chemical synthesis. 
+SynKit is a collection of tools designed to support the planning and execution of chemical synthesis. Check out the [documentation](https://tieulongphan.github.io/SynKit/) for a comprehensive description of its features.
 
 ![SynKit](https://raw.githubusercontent.com/TieuLongPhan/SynKit/main/Data/Figure/synkit.png)
 
@@ -65,7 +65,7 @@ For more details on each utility within the repository, please refer to the docu
    ```bash
    docker pull tieulongphan/synkit:latest
    # or a specific version:
-   docker pull tieulongphan/synkit:0.1.0
+   docker pull tieulongphan/synkit:1.0.0
    ```
    Run a container (sanity check):
    ```
@@ -74,7 +74,7 @@ For more details on each utility within the repository, please refer to the docu
 
 ## Contribute
 
-We're welcoming new contributors to build this project better. Please not hesitate to inquire me via [email][tieu@bioinf.uni-leipzig.de].
+We're welcoming new contributors to build this project better. Please not hesitate to inquire me via [email](tieu@bioinf.uni-leipzig.de).
 
 Before you start, ensure your local development environment is set up correctly. Pull the latest version of the `main` branch to start with the most recent stable code.
 
@@ -135,10 +135,11 @@ git pull
 - [Tieu-Long Phan](https://tieulongphan.github.io/)
 - [Klaus Weinbauer](https://github.com/klausweinbauer)
 - [Phuoc-Chung Nguyen Van](https://github.com/phuocchung123)
+- [Tuyet-Minh Phan](https://github.com/tuyetminhphan)
 
 ## Publication
 
-[**SynKit**: An Advanced Cheminformatics Python Library for Efficient Manipulation and Analysis of Chemical Reaction Data]()
+[**SynKit**: A Graph-Based Python Framework for Rule-Based Reaction Modeling and Analysis](https://pubs.acs.org/doi/full/10.1021/acs.jcim.5c02123)
 
 
 ## License

{synkit-0.0.17 → synkit-1.1.0}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "hatchling.build"
 
 [project]
 name = "synkit"
-version = "0.0.17"
+version = "1.1.0"
 description = "Utility for reaction modeling using graph grammar"
 readme = "README.md"
 long-description = { file = "CHANGELOG.md" }
@@ -45,12 +45,10 @@ issues        = "https://github.com/TieuLongPhan/SynKit/issues"
 documentation = "https://tieulongphan.github.io/SynKit/"
 
 [tool.hatch.build]
-# ship your code as normal
 packages = ["synkit"]
 
-# Force-include the entire Data directory (recursively)
-[tool.hatch.build.targets.wheel.force-include]
-"synkit/Data" = "synkit/Data"
+[tool.hatch.build.targets.wheel]
+include = ["synkit/Data/**"]
 
-[tool.hatch.build.targets.sdist.force-include]
-"synkit/Data" = "synkit/Data"
+[tool.hatch.build.targets.sdist]
+include = ["synkit/Data/**"]