The publication describing lwreg is now available.
Here, we present lwreg, a lightweight, yet flexible chemical registration system supporting the capture of both two-dimensional molecular structures (topologies) and three-dimensional conformers. lwreg is open source, with a simple Python API and is designed to be easily integrated into computational workflows. In addition to lwreg itself, we also introduce a straightforward schema for storing experimental data and metadata in the registration database. This direct connection between compound structural information and data generated using those structures creates a powerful tool for data analysis and experimental reproducibility. The software is available at, and installable directly from https://github. com/rinikerlab/lightweight-registration.
https://chemrxiv.org/engage/chemrxiv/article-details/66843d96c9c6a5c07a124e47
It can be installed using conda
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% conda env create --name py311_lwreg --file=https://raw.githubusercontent.com/rinikerlab/lightweight-registration/main/environment.yml % conda activate py311_lwreg % python -m pip install git+https://github.com/rinikerlab/lightweight-registration % lwreg --help |
If you want to use PostgreSQL as the database for lwreg, then you will also need to install the python connector for PostgreSQL:
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% conda install -c conda-forge psycopg2 |
The GitHub repo also includes a tutorial https://github.com/rinikerlab/lightweight-registration/tree/main/tutorial
