Web-based molecule sketcher
Universal cheminformatics toolkit, utilities and database search tools
This software calculates the Energy Yield of single and multi-junction solar cells. It consists of individual modules taking care of deriving realistic irradiance data, fast optical and electrical simulations, and derivation of the hourly resolved energy yield.
yet another ChemClassifier (Python based on wikibase-cli and rdkit)
A toolkit for working with coarse-grain systems
A toolkit for data-driven force field design based on binary-encoded SMARTS
This package was designed to obtain desmiled, destriped and georeferenced reflectance images from Hyperion imagery.
A Streamlit app to visualize and apply SMARTS patterns
Command-line utility to generate iterations of the PFASSTRUCT lists based on a fraction-fluorine and/or substructure-based definition as in the publication "A proposed approach to defining per- and polyfluoroalkyl substances (PFAS) based on molecular structure and formula" (Gaines et al. 2023)
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