Metadata-Version: 2.4
Name: linchemin
Version: 3.2.0
Summary: Toolkit to create, manipulate, and query networks of Chemical Reactions and Chemicals
Author-email: Marco Stenta <marco.stenta@syngenta.com>, Marta Pasquini <marta.pasquini@syngenta.com>
License: MIT License
        
        Copyright (c) 2022 Syngenta Group Co. Ltd.
        
        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
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Project-URL: homepage, https://linchemin.github.io
Project-URL: repository, https://github.com/syngenta/linchemin
Keywords: reaction,chemoinformatics,computer-aided synthesis planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: OS Independent
Classifier: Operating System :: POSIX :: Linux
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.8
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: dynaconf
Requires-Dist: hdbscan>=0.8.29
Requires-Dist: joblib
Requires-Dist: networkx
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: pydantic
Requires-Dist: pydot
Requires-Dist: pyyaml
Requires-Dist: requests
Requires-Dist: rdchiral
Requires-Dist: rdkit>=2023.9
Requires-Dist: scikit-learn
Provides-Extra: dev
Requires-Dist: bumpver; extra == "dev"
Requires-Dist: flake8==6.0.0; extra == "dev"
Requires-Dist: isort==5.12.0; extra == "dev"
Requires-Dist: black==23.9.1; extra == "dev"
Requires-Dist: pre-commit==3.2.*; extra == "dev"
Requires-Dist: pytest-cov; extra == "dev"
Requires-Dist: pytest; extra == "dev"
Requires-Dist: sphinx; extra == "dev"
Requires-Dist: pytest-mock; extra == "dev"
Dynamic: license-file


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![LinChemIn logo](https://raw.githubusercontent.com/syngenta/linchemin/main/docs/source/static/linchemin_logo.png)

## LinChemIn (Linked Chemical Information)

The Linked Chemical Information (LinChemIn) package is a python toolkit that allows chemoinformatics operations on synthetic routes and reaction networks.

## Authors and Maintainers
[Marta Pasquini](mailto:marta.pasquini@syngenta.com)
[Marco Stenta](mailto:marco.stenta@syngenta.com)

## Resources
|resource type|link|
|---|---|
|project page|https://linchemin.github.io|
|repository|https://github.com/syngenta/linchemin   |
|documentation|http://linchemin.readthedocs.io|
|pypi page|https://pypi.org/project/linchemin|

## Install for usage
### 1) pypi
>pip install linchemin
>
### 2) clone & pip
>git clone https://github.com/syngenta/linchemin
>cd linchemin
>pip install .

### 3) pip from git
>pip install git+https://github.com/syngenta/linchemin

## Install for development
>git clone https://github.com/syngenta/linchemin
>cd linchemin
>pip install -e .[dev]

Testing is based on pytest


## Configuration

This package requires some configuration parameters to work,
including some secretes to store access credentials to database and services.
After installation, and before the first usage, the use should run the following command

>linchemin_configure

his command generates the user_home/linchemin directory and places into it two files:
1. settings.toml populated with defaults settings. The user can review and modify these values if necessary.
2. .secrets.toml containing the keys for the necessary secrets. The user must replace the placeholders with the correct values
For more details please refer to the Configuration section of the documentation
