WebGL accelerated JavaScript molecular graphics library
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Updated
May 19, 2024 - Jupyter Notebook
WebGL accelerated JavaScript molecular graphics library
A deep learning framework for molecular docking
Deep Reinforcement Learning for de-novo Drug Design
🚂 Python API for Emma's Markov Model Algorithms 🚂
Official Repository for the Uni-Mol Series Methods
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Tinker: Software Tools for Molecular Design
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
MoleculeKit: Your favorite molecule manipulation kit
Graph-based molecule modeling toolkit for cheminformatics
A python toolkit for analysing membrane protein-lipid interactions.
Atoms In Molecules Neural Network Potential
Tinker9: Next Generation of Tinker with GPU Support
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
Fermi quantum chemistry program
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Q6 Repository -- EVB, FEP and LIE simulator.
High-performance operations for neural network potentials
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