rdchiral-plus 0.1.0__tar.gz

rdchiral_plus-0.1.0/LICENSE

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+MIT License
+
+Copyright (c) 2017 Connor Coley
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

rdchiral_plus-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: rdchiral_plus
+Version: 0.1.0
+Summary: Wrapper for RDKit's RunReactants to improve stereochemistry handling
+Author-email: Connor Coley <ccoley@mit.edu>, Carson Britt <carson.s.britt@gmail.com>
+Maintainer-email: Carson Britt <carson.s.britt@gmail.com>
+Project-URL: Homepage, https://github.com/denovochem/rdchiral_plus/
+Project-URL: Repository, https://github.com/denovochem/rdchiral_plus/
+Project-URL: Issues, https://github.com/denovochem/rdchiral_plus/issues
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: rdkit
+Dynamic: license-file
+
+[![PyPI version](https://badge.fury.io/py/rdchiral.svg)](https://badge.fury.io/py/rdchiral)
+[![Maintenance](https://img.shields.io/badge/Maintained%3F-yes-green.svg)](https://github.com/denovochem/rdchiral_plus/graphs/commit-activity)
+[![License](https://img.shields.io/pypi/l/rdchiral)](https://github.com/denovochem/rdchiral_plus/blob/main/LICENSE)
+[![Run Tests](https://github.com/denovochem/rdchiral_plus/actions/workflows/ci.yml/badge.svg)](https://github.com/denovochem/rdchiral_plus/actions/workflows/ci.yml)
+[![Build Docs](https://github.com/denovochem/cholla_chem/actions/workflows/docs.yml/badge.svg)](https://github.com/denovochem/cholla_chem/actions/workflows/docs.yml)
+[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/denovochem/rdchiral_plus/blob/main/examples/example_notebook.ipynb)
+
+# rdchiral_plus
+Wrapper for RDKit's RunReactants to improve stereochemistry handling
+
+This repository is a fork of [rdchiral](https://github.com/connorcoley/rdchiral). It has been modified for improved performance, and is statically typed wherever possible so that it can be compiled with [mypyc](https://mypyc.readthedocs.io/en/latest/introduction.html) for faster execution. These modifications provide comparable speed to the fast (5-10x) C++ version ([rdchiral_cpp](https://gitlab.com/ljn917/rdchiral_cpp)), with all of the benefits of being written in Python. It is also pip installable and cross platform.
+
+## Requirements
+
+* RDKit (version >= 2019)
+* Python (version >= 3.9)
+
+## Installation
+
+Install RDChiral with pip directly from this repo:
+
+```shell
+pip install git+https://github.com/denovochem/rdchiral_plus.git
+```
+
+## Documentation
+
+See ```rdchiral/main.py``` for a brief description of expected behavior and a few basic examples of how to use the wrapper. 
+
+See ```rdchiral/test/test_rdchiral.py``` for a small set of test cases described [here](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00286)

rdchiral_plus-0.1.0/README.md

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+[![PyPI version](https://badge.fury.io/py/rdchiral.svg)](https://badge.fury.io/py/rdchiral)
+[![Maintenance](https://img.shields.io/badge/Maintained%3F-yes-green.svg)](https://github.com/denovochem/rdchiral_plus/graphs/commit-activity)
+[![License](https://img.shields.io/pypi/l/rdchiral)](https://github.com/denovochem/rdchiral_plus/blob/main/LICENSE)
+[![Run Tests](https://github.com/denovochem/rdchiral_plus/actions/workflows/ci.yml/badge.svg)](https://github.com/denovochem/rdchiral_plus/actions/workflows/ci.yml)
+[![Build Docs](https://github.com/denovochem/cholla_chem/actions/workflows/docs.yml/badge.svg)](https://github.com/denovochem/cholla_chem/actions/workflows/docs.yml)
+[![Open In Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/denovochem/rdchiral_plus/blob/main/examples/example_notebook.ipynb)
+
+# rdchiral_plus
+Wrapper for RDKit's RunReactants to improve stereochemistry handling
+
+This repository is a fork of [rdchiral](https://github.com/connorcoley/rdchiral). It has been modified for improved performance, and is statically typed wherever possible so that it can be compiled with [mypyc](https://mypyc.readthedocs.io/en/latest/introduction.html) for faster execution. These modifications provide comparable speed to the fast (5-10x) C++ version ([rdchiral_cpp](https://gitlab.com/ljn917/rdchiral_cpp)), with all of the benefits of being written in Python. It is also pip installable and cross platform.
+
+## Requirements
+
+* RDKit (version >= 2019)
+* Python (version >= 3.9)
+
+## Installation
+
+Install RDChiral with pip directly from this repo:
+
+```shell
+pip install git+https://github.com/denovochem/rdchiral_plus.git
+```
+
+## Documentation
+
+See ```rdchiral/main.py``` for a brief description of expected behavior and a few basic examples of how to use the wrapper. 
+
+See ```rdchiral/test/test_rdchiral.py``` for a small set of test cases described [here](https://pubs.acs.org/doi/abs/10.1021/acs.jcim.9b00286)

rdchiral_plus-0.1.0/pyproject.toml

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+[build-system]
+requires = ["setuptools>=45", "wheel", "mypy>=1.14,<2", "rdkit", "numpy"]
+build-backend = "setuptools.build_meta"
+ 
+[project]
+name = "rdchiral_plus"
+version = "0.1.0"
+description = "Wrapper for RDKit's RunReactants to improve stereochemistry handling"
+readme = "README.md"
+requires-python = ">=3.9"
+dependencies = [
+    "rdkit",
+]
+authors = [
+    {name = "Connor Coley", email = "ccoley@mit.edu"},
+    {name = "Carson Britt", email = "carson.s.britt@gmail.com"}
+]
+maintainers = [
+    {name = "Carson Britt", email = "carson.s.britt@gmail.com"}
+]
+classifiers = [
+    "Programming Language :: Python :: 3",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+
+[project.urls]
+Homepage = "https://github.com/denovochem/rdchiral_plus/"
+Repository = "https://github.com/denovochem/rdchiral_plus/"
+Issues = "https://github.com/denovochem/rdchiral_plus/issues"
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["rdchiral*"]
+
+[tool.cibuildwheel]
+build = "cp39-* cp310-* cp311-* cp312-* cp313-*"
+skip = "pp* *-musllinux_* *-win32 *_i686"
+
+[tool.cibuildwheel.linux]
+manylinux-x86_64-image = "manylinux_2_28"
+manylinux-aarch64-image = "manylinux_2_28"
+
+[tool.cibuildwheel.environment]
+RDCHIRAL_USE_MYPYC = "1"
+
+[dependency-groups]
+dev = [
+    "ipykernel>=6.29.5",
+    "jupyter>=1.1.1",
+    "mypy>=1.14.1",
+    "pytest>=8.3.5",
+    "ruff>=0.15.6",
+]
+
+[tool.mypy]
+ignore_missing_imports = true
+
+[[tool.mypy.overrides]]
+module = "rdkit.*"
+follow_imports = "skip"
+
+[tool.pytest.ini_options]
+testpaths = [
+    "tests",
+]
+markers = [
+    "slow: integration/performance-style tests",
+]

rdchiral_plus-0.1.0/rdchiral/__init__.py

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+from importlib.metadata import PackageNotFoundError, version
+
+from rdkit import RDLogger
+
+from rdchiral.initialization import rdchiralReactants, rdchiralReaction
+from rdchiral.main import rdchiralRun, rdchiralRunText
+from rdchiral.template_extractor import extract_from_reaction
+
+lg = RDLogger.logger()
+lg.setLevel(RDLogger.CRITICAL)
+
+__all__ = [
+    "rdchiralRunText",
+    "rdchiralRun",
+    "rdchiralReaction",
+    "rdchiralReactants",
+    "extract_from_reaction",
+]
+
+try:
+    __version__ = version("rdchiral_plus")
+except PackageNotFoundError:  # pragma: no cover
+    __version__ = "unknown"