Example Workflows and Datasets for molli: Molecular Library Toolkit ...

• Main Authors: Shved, Alexander S., Ocampo, Blake E., Burlova, Elena S., Olen, Casey L., Denmark, Scott E
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: Zenodo 2024
• Subjects: chemistry; cheminformatics; python; molecular formats; conformer dataset; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.10719790; https://zenodo.org/doi/10.5281/zenodo.10719790

About Molli is a general purpose molecule library generation and handling package written in Python 3.10. This repository is meant to provide supplementary data to support the claims of the publication. We provide code examples for common workflows to showcase molli's functionality, as well as several example datasets. These code examples require to have the following: working Python >=3.10 environment molli >=1.0.0 installation (see the repository info below) common python packages that can be installed from PyPI or conda-forge pandas RDKit OpenBabel (optional) quantum electronic structure software to reproduce some of the workflows de-novo: ORCA CREST, XTB molli package can be found here: https://github.com/SEDenmarkLab/molli. Documentation is available here: https://molli.readthedocs.io/en/latest/ Description of the contents: 00-libraries/ Contains files in .mlib and .clib format the binary format developed for storing molecular and conformer libraries, respectively. These files are the results of ...