MDAnalysis is a Python library to analyze molecular dynamics simulations.
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Updated
May 31, 2024 - Python
MDAnalysis is a Python library to analyze molecular dynamics simulations.
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
NequIP is a code for building E(3)-equivariant interatomic potentials
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Parsers and algorithms for computational chemistry logfiles
Implementation of GeoDiff: a Geometric Diffusion Model for Molecular Conformation Generation (ICLR 2022).
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
Manipulating VASP files with Python.
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
WESTPA: The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
Heavyweight plotting tools for ab initio calculations
[ICLR'23 Spotlight] Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs
A Python wrapper for PaDEL-Descriptor software
Quantum chemistry program executor and IO standardizer (QCSchema).
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
automated reaction profile generation
[ICLR'24] EquiformerV2: Improved Equivariant Transformer for Scaling to Higher-Degree Representations
A distributed compute and database platform for quantum chemistry.
Periodic table, physical constants, and molecule parsing for quantum chemistry.
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