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weisscharlesj /SciCompforChemists

Star308

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.

python chemistry book numpy chemical data-visualization coding biochemistry scientific-computing nmr scipy jupyterlab simulations textbook chemoinformatics jupyter-notebooks computing computer-programming chemists

UpdatedJan 11, 2026
Jupyter Notebook

lambdacasserole /avogadrio

Star305

Worship your favorite molecule by setting it as your wallpaper.

api wallpaper php molecule chemical

UpdatedDec 11, 2022
JavaScript

ncbi /icn3d

Star170

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

nodejs delphi webgl vr ar jupyter-notebook chemical protein snp nucleotide structure-viewer 3d-structure 3d-viewer molecular-viewer icn3d protein-viewer

UpdatedJan 21, 2026
JavaScript

suhdonghwi /3d-periodic-table

Star163

3D Periodic Table Viewer

visualization chemical periodic-table 3d

UpdatedJan 5, 2026
TypeScript

mcocdawc /chemcoord

Star86

A python module for manipulating cartesian and internal coordinates.

python chemistry cheminformatics physics python-library chemical physics-simulation theoretical-spectroscopy

UpdatedJan 26, 2026
Python

chemicaljs /chemical

Star76

Easily create your own web proxy with no experience required.

proxy chemical web-proxy ultraviolet titaniumnetwork titanium-network nebelung ultraviolet-proxy chemicaljs

UpdatedSep 3, 2025
JavaScript

BioSTEAMDevelopmentGroup /thermosteam

Star73

BioSTEAM's Premier Thermodynamic Engine

reaction chemical properties thermodynamics chemical-engineering mixture vapor-liquid-equilibrium material-and-energy-balance equations-of-state liquid-liquid-equilibrium

UpdatedJan 30, 2026
Python

dylanwal /chemistry_drawer

Star53

Draw molecules with plotly!

chemistry cheminformatics structure plotly molecule chemical rdkit smiles

UpdatedDec 14, 2025
Python

coudertlab /CrystalNets.jl

Star52

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

crystal topology julia chemical

UpdatedJan 28, 2026
Julia

stevecalderone /Chemical-Engineering-Thermodynamics

Star50

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.

engineering excel chemical predictive calculations thermodynamics chemical-engineering equation-of-state vba mixture multi-component vba-excel peng-robinson peng-robinson-equation

UpdatedOct 18, 2018
Visual Basic

pyvandenbussche /transformers-ner

Star40

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

nlp transformers chemical disease ner bert

UpdatedJul 22, 2023
Python

Metaboverse /Metaboverse

Star40

Visualization and analysis platform for metabolic data and network pattern recognition

reaction enzyme biology network sequencing chemical networkx pattern-recognition proteomics metabolism metabolomics

UpdatedMar 24, 2025
JavaScript

ipqa-research /ugropy

Star29

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.