A collection of notebooks and scripts for the prediction of follow-up compounds in
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Updated
May 23, 2024 - Jupyter Notebook
A collection of notebooks and scripts for the prediction of follow-up compounds in
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
QSARtuna: QSAR model building with the optuna framework
Documentation and development website for Avogadro2
Searching for structural similarities across billions of molecules in milliseconds
Library for reading and writing chemistry files
Workflow tools for high-throughput QC calculations
Chef Mike's Nanome Plugin Cookbook
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Gaussian software job automation. But can be modified for other computational softwares also.
A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)
Dr. Alexey Orlov's personal website.
Data used for testing overreact. Includes data related to a manuscript in preparation.
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