harirakul / chemlib
🧪 A comprehensive chemistry library for Python.
☆62Updated 2 years ago
Alternatives and similar repositories for chemlib:
Users that are interested in chemlib are comparing it to the libraries listed below
- A Python package for calculating molecular features☆169Updated 3 months ago
- Enable cheminformatics and quantum chemistry☆72Updated last year
- LVPP sigma-profile database + COSMO-SAC parametrizations☆60Updated last month
- Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…☆106Updated 2 months ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- ☆46Updated 7 months ago
- Python Library for Automating Molecular Simulations☆73Updated last week
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆107Updated last month
- CAlculation of NMR Chemical Shifts using Deep LEarning☆58Updated 2 years ago
- ☆58Updated 4 months ago
- Schema for the Open Reaction Database☆98Updated this week
- Flexible storage of chemical topology for molecular simulation☆58Updated last week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 7 months ago
- Python GUI program for a quick estimation of physicochemical properties of molecules.☆42Updated 6 years ago
- ☆67Updated this week
- ARC - Automatic Rate Calculator☆45Updated last week
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- Quantum to Molecular Mechanics (Q2MM)☆24Updated 2 weeks ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- An interactive structure/property explorer for materials and molecules☆141Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆256Updated 4 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 10 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- Python wrapper for the ChemSpider API☆115Updated 6 years ago
- Force fields produced by the Open Force Field Initiative☆148Updated last month
- Code to build a probabilistic predictive model for HSP☆36Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 4 months ago
- A Benchmark Implementation of COSMO-SAC☆58Updated last month