chemical

Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a variety of Python packages including NumPy, SciPy, matplotlib, pandas, seaborn, nmrglue, SymPy, scikit-image, scikit-learn, and others.

Worship your favorite molecule by setting it as your wallpaper.

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

3D Periodic Table Viewer

A python module for manipulating cartesian and internal coordinates.

BioSTEAM's Premier Thermodynamic Engine

Easily create your own web proxy with no experience required.

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

Draw molecules with plotly!

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.

Visualization and analysis platform for metabolic data and network pattern recognition

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

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, Joback, and Abdulelah-Gani models are implemented.

High Performance Native Programming Language With Minimal Syntax

Umbrella repo for the ToxMCP Suite (docs, links, quickstart).

A high-performance chemical equation parser and balancer

Chemical Equation Balancing

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

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