weisscharlesj / SciCompforChemistsLinks
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.
☆284Updated last month
Alternatives and similar repositories for SciCompforChemists
Users that are interested in SciCompforChemists are comparing it to the libraries listed below
Sorting:
- ☆110Updated 3 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆273Updated 2 months ago
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆118Updated 4 years ago
- Conversion tool for molecular simulations☆213Updated last year
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆270Updated 2 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆149Updated last month
- molSimplify code☆195Updated last month
- Collective variables library for molecular simulation and analysis programs☆231Updated this week
- Visual Interactive Analysis of Molecular Dynamics☆307Updated this week
- the simple alchemistry library☆220Updated last month
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆168Updated last month
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆49Updated 4 years ago
- eChem: Jupyter book on theoretical chemistry☆108Updated this week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆436Updated last month
- A hierarchical, component based molecule builder☆199Updated this week
- automated reaction profile generation☆187Updated last month
- Tinker: Software Tools for Molecular Design☆148Updated last week
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆271Updated 2 months ago
- A Python package for calculating molecular features☆180Updated last week
- WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis☆205Updated this week
- A primer on software development best practices for computational chemistry☆267Updated 2 years ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆295Updated last week
- ChemML is a machine learning and informatics program suite for the chemical and materials sciences.☆169Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆362Updated this week
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated 3 weeks ago
- Parsers and algorithms for computational chemistry logfiles☆377Updated this week
- Packmol - Initial configurations for molecular dynamics simulations☆300Updated last week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆325Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆236Updated 3 months ago