Official Repository for the Uni-Mol Series Methods
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Updated
Jul 8, 2024 - Python
Official Repository for the Uni-Mol Series Methods
[ICLR 2024] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
WebGL accelerated JavaScript molecular graphics library
A fragment-based molecular assembly toolkit
A Python framework for the rapid modeling of glycans
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
A collection of molecular optimisers and property calculators for use with stk.
Open source library to work with molecular systems
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Graph-based molecule modeling toolkit for cheminformatics
The Website of the Ramiréz Lab
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
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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.
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