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:
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Updated
Jun 7, 2024 - Python
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:
Package to parse Basis Sets from Basis Set Exchange API
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
Machine Learning in predictioning the atomization energies.
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
protein conformational spaces meet machine learning
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Official Repository for the Uni-Mol Series Methods
Rust package for structure biology, bioinformatics and molecular modeling
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
MoleculeKit: Your favorite molecule manipulation kit
Graph Learning with Generative Pretrained Transformers
Open source library to work with molecular systems
Tinker: Software Tools for Molecular Design
Donostia Natural Orbital Functional Software
Internal tool for benchmarking force fields
A Consensus Docking Plugin for PyMOL
All in one Structure-Based Vitual Screening workflow based on the concept of consensus docking.
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