{"id":20585521,"url":"https://github.com/syngenta/linchemin","last_synced_at":"2025-04-14T21:09:44.023Z","repository":{"id":125118886,"uuid":"563074006","full_name":"syngenta/linchemin","owner":"syngenta","description":"Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. 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Version](https://img.shields.io/pypi/v/linchemin)](https://pypi.python.org/pypi/linchemin)\n[![PyPI - Python Version](https://img.shields.io/pypi/pyversions/linchemin)](https://pypi.python.org/pypi/linchemin)\n[![Downloads monthly](https://static.pepy.tech/badge/linchemin/month)](https://pepy.tech/project/linchemin)\n[![Downloads total](https://static.pepy.tech/badge/linchemin)](https://pepy.tech/project/linchemin)\n\n![GitHub Workflow Status](https://img.shields.io/github/actions/workflow/status/syngenta/linchemin/test_suite.yml?branch=main)\n[![Documentation Status](https://readthedocs.org/projects/linchemin/badge/?version=latest)](https://linchemin.readthedocs.io/en/latest/?badge=latest)\n\n[![License](https://img.shields.io/badge/License-MIT-blue.svg)](https://opensource.org/licenses/MIT)\n[![Contributions](https://img.shields.io/badge/contributions-welcome-blue)](https://github.com/syngenta/linchemin/blob/main/CONTRIBUTING.md)\n\n[![Powered by RDKit](https://img.shields.io/badge/Powered%20by-RDKit-3838ff.svg?logo=data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAABAAAAAQBAMAAADt3eJSAAAABGdBTUEAALGPC/xhBQAAACBjSFJNAAB6JgAAgIQAAPoAAACA6AAAdTAAAOpgAAA6mAAAF3CculE8AAAAFVBMVEXc3NwUFP8UPP9kZP+MjP+0tP////9ZXZotAAAAAXRSTlMAQObYZgAAAAFiS0dEBmFmuH0AAAAHdElNRQfmAwsPGi+MyC9RAAAAQElEQVQI12NgQABGQUEBMENISUkRLKBsbGwEEhIyBgJFsICLC0iIUdnExcUZwnANQWfApKCK4doRBsKtQFgKAQC5Ww1JEHSEkAAAACV0RVh0ZGF0ZTpjcmVhdGUAMjAyMi0wMy0xMVQxNToyNjo0NyswMDowMDzr2J4AAAAldEVYdGRhdGU6bW9kaWZ5ADIwMjItMDMtMTFUMTU6MjY6NDcrMDA6MDBNtmAiAAAAAElFTkSuQmCC)](https://www.rdkit.org/)\n\n![LinChemIn logo](https://raw.githubusercontent.com/syngenta/linchemin/main/docs/source/static/linchemin_logo.png)\n\n## LinChemIn (Linked Chemical Information)\n\nThe Linked Chemical Information (LinChemIn) package is a python toolkit that allows chemoinformatics operations on synthetic routes and reaction networks.\n\n## Authors and Maintainers\n[Marta Pasquini](mailto:marta.pasquini@syngenta.com)\n[Marco Stenta](mailto:marco.stenta@syngenta.com)\n\n## Resources\n|resource type|link|\n|---|---|\n|project page|https://linchemin.github.io|\n|repository|https://github.com/syngenta/linchemin   |\n|documentation|http://linchemin.readthedocs.io|\n|pypi page|https://pypi.org/project/linchemin|\n\n## Install for usage\n### 1) pypi\n\u003epip install linchemin\n\u003e\n### 2) clone \u0026 pip\n\u003egit clone https://github.com/syngenta/linchemin\n\u003ecd linchemin\n\u003epip install .\n\n### 3) pip from git\n\u003epip install git+https://github.com/syngenta/linchemin\n\n## Install for development\n\u003egit clone https://github.com/syngenta/linchemin\n\u003ecd linchemin\n\u003epip install -e .[dev]\n\nTesting is based on pytest\n\n\n## Configuration\n\nThis package requires some configuration parameters to work,\nincluding some secretes to store access credentials to database and services.\nAfter installation, and before the first usage, the use should run the following command\n\n\u003elinchemin_configure\n\nhis command generates the user_home/linchemin directory and places into it two files:\n1. settings.toml populated with defaults settings. The user can review and modify these values if necessary.\n2. .secrets.toml containing the keys for the necessary secrets. The user must replace the placeholders with the correct values\nFor more details please refer to the Configuration section of the documentation\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsyngenta%2Flinchemin","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fsyngenta%2Flinchemin","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fsyngenta%2Flinchemin/lists"}