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.
☆288Updated 2 weeks ago
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
- molSimplify code☆198Updated last week
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆439Updated last month
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆273Updated 3 weeks ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆151Updated last month
- eChem: Jupyter book on theoretical chemistry☆108Updated 2 weeks ago
- Generate input parameters and coordinates for atomistic and coarse-grained simulations of polymers, ssDNA, and carbohydrates☆169Updated last week
- A curated list of awesome Molecular Dynamics libraries, tools and software.☆119Updated 4 years ago
- Conversion tool for molecular simulations☆213Updated last year
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆277Updated 3 months ago
- Collective variables library for molecular simulation and analysis programs☆233Updated this week
- the simple alchemistry library☆221Updated last week
- Visual Interactive Analysis of Molecular Dynamics☆310Updated last week
- A Python package for calculating molecular features☆183Updated last week
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆52Updated last week
- A hierarchical, component based molecule builder☆201Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆274Updated last week
- Files used in TMP Chem videos on computational chemistry☆234Updated 5 years ago
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆114Updated last week
- Tinker: Software Tools for Molecular Design☆150Updated this week
- automated reaction profile generation☆189Updated 2 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆365Updated last week
- Parsers and algorithms for computational chemistry logfiles☆379Updated this week
- Force fields produced by the Open Force Field Initiative☆161Updated last week
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆175Updated 3 months ago
- Resources, Code, and Other things I use to teach Cheminformatics.☆169Updated 10 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆298Updated 3 weeks ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆176Updated 3 weeks ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆90Updated last week
- a python package for the interfacial analysis of molecular simulations☆93Updated 2 months ago