Open source library to work with molecular systems
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Updated
Jul 3, 2024 - Python
Open source library to work with molecular systems
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
AIMS: Artificial Intelligence for Molecular Sciences
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
MoleculeKit: Your favorite molecule manipulation kit
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Official Repository for the Uni-Mol Series Methods
The Website of the Ramiréz Lab
[ICLR 2024] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
A fragment-based molecular assembly toolkit
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
This repository contains code related to the automation of modeling efforts for the PINK project, focusing on training Graph Neural Networks (GNNs) for molecular property prediction from SMILES.
Hyle Company Website
protein conformational spaces meet machine learning
WebGL accelerated JavaScript molecular graphics library
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Tinker: Software Tools for Molecular Design
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