linchemin
linchemin copied to clipboard
syngenta
Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides actionable insights. The toolkit provides a program interface t...
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 Marco Stenta
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:
- settings.toml populated with defaults settings. The user can review and modify these values if necessary.
- .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
syngenta