showyourwork

showyourwork : https://github.com/showyourwork is a framework for building reproducible papers. The package works on a combination of Tex and Python code, where you can on the fly modify your plots.

The pre-requisites are: 1. define a conda environment with the packages are that necessary for plotting 2. use the \script{}, \variable{} and other commands to link your figures/tables to a Python script. 3. compile the paper

Guo, Jeff, and Philippe Schwaller. 2024. “It Takes Two to Tango: Directly Optimizing for Constrained Synthesizability in Generative Molecular Design.” arXiv. https://doi.org/10.48550/ARXIV.2410.11527.

Landrum, Gregory A., Jessica Braun, Paul Katzberger, Marc T. Lehner, and Sereina Riniker. 2024. “Lwreg: A Lightweight System for Chemical Registration and Data Storage.” Journal of Chemical Information and Modeling 64 (16): 6247–52. https://doi.org/10.1021/acs.jcim.4c01133.

Orsi, Markus, and Jean-Louis Reymond. 2024. “One Chiral Fingerprint to Find Them All.” Journal of Cheminformatics 16 (1): 53.