Open source library to work with molecular systems
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Updated
May 28, 2024 - Python
Open source library to work with molecular systems
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
Modern and fast molecular analysis and modeling library for C++ and Python
Graph Learning with Generative Pretrained Transformers
[ICLR 2024] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Python3 script extracting geometry from Gaussian output file
Machine Learning in predictioning the atomization energies.
Package to parse Basis Sets from Basis Set Exchange API
pyMBE provides tools to facilitate building up molecules with complex architectures in the Molecular Dynamics software ESPResSo. For an up-to-date API documention please check our website:
AIMS: Artificial Intelligence for Molecular Sciences
Official Repository for the Uni-Mol Series Methods
WebGL accelerated JavaScript molecular graphics library
Tinker: Software Tools for Molecular Design
For performing data-driven 3D modeling and rendering. Useful Python scripts that can be copied into Blender under its scripting tab.
The Website of the Ramiréz Lab
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
A deep learning framework for molecular docking
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