harirakul / chemlibLinks
🧪 A comprehensive chemistry library for Python.
☆64Updated 2 years ago
Alternatives and similar repositories for chemlib
Users that are interested in chemlib are comparing it to the libraries listed below
Sorting:
- Reaction Network is a Python package for predicting likely inorganic chemical reaction pathways using graph theoretical methods. Project …☆113Updated 6 months ago
- An interactive structure/property explorer for materials and molecules☆156Updated 2 weeks ago
- python simulation interface for molecular modeling☆96Updated 3 years ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- ☆60Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆133Updated this week
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- MolCalc is a web interface that allows anyone to build molecules and calculate molecular properties online☆88Updated 2 years ago
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆77Updated this week
- General purpose tools for high-throughput catalysis☆95Updated 2 months ago
- A python module for manipulating cartesian and internal coordinates.☆83Updated 3 weeks ago
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- Python API for the extended tight binding program package☆115Updated 11 months ago
- An interactive tool for supporting the lifecycle of a computational molecular chemistry investigation☆26Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆146Updated 2 months ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆22Updated last year
- Python library for reading, writing, and converting computational chemistry file formats and generating input files.☆138Updated 2 months ago
- A Python package for calculating molecular features☆178Updated 3 months ago
- molSimplify code☆194Updated 2 weeks ago
- A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.☆20Updated 2 months ago
- Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.☆86Updated this week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆267Updated 3 weeks ago
- The MOF website for property prediction and community engagement.☆35Updated 3 months ago
- Python tools for automating routine tasks encountered when running quantum chemistry computations.☆52Updated this week
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- A hierarchical, component based molecule builder☆196Updated last week
- ☆50Updated 11 months ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated 9 months ago
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year