Worship your favorite molecule by setting it as your wallpaper.

Scientific Computing for Chemists is a free text for teaching basic computing skills to chemists using Python, Jupyter notebooks, and the other Python packages. This text makes use of a variety of packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, and scikit-learn.

3D Periodic Table Viewer

web-based protein structure viewer and analysis tool interactively or in batch mode

A python module for manipulating cartesian and internal coordinates.

BioSTEAM's Premier Thermodynamic Engine

User Defined Functions for multi-component thermodynamic calculations of the Predictive Peng-Robinson 1978 Equation of State. Clean VBA functions - no UI changes and no pop up messages. Errors are reported in cell comments. Import Math.bas, ModArraySupport.bas and ChemE_Functions.bas into PData.xlsx and save as xlsm or simply download PData.xlsm.

Draw molecules with plotly!

Experiment on NER task using Huggingface state-of-the-art Transformers Natural Language Models library

A julia package for the manipulation of crystal net representations and topology

Visualization and analysis platform for metabolic data and network pattern recognition

A high-performance chemical equation parser and balancer

Chemical Equation Balancing

A Python library designed to swiftly and effortlessly obtain the UNIFAC-like groups from molecules by their names and subsequently integrate them into inputs for thermodynamic libraries. UNIFAC, PSRK, and Joback models are implemented.

MyChem.info: A BioThings API for chemical/drug annotations

Chemical engineering calculations as Jupyter notebook

PyChemEngg is a python-based framework to promote problem solving and critical thinking in chemical engineering.

ligand-based virtual screening with consensus queries

Chemical Programming Language