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Jun 10, 2024 - Jupyter Notebook
molecular-modeling
Here are 158 public repositories matching this topic...
Donostia Natural Orbital Functional Software
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Jun 10, 2024 - BASIC
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
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Jun 10, 2024 - Julia
Open source library to work with molecular systems
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Jun 10, 2024 - Python
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
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Jun 10, 2024 - Python
Package to parse Basis Sets from Basis Set Exchange API
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Jun 8, 2024 - Julia
Graph-based molecule modeling toolkit for cheminformatics
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Jun 9, 2024 - Julia
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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Jun 7, 2024 - Python
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
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Jun 6, 2024 - Julia
Machine Learning in predictioning the atomization energies.
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Jun 6, 2024 - Python
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
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Jun 10, 2024 - Python
protein conformational spaces meet machine learning
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Jun 6, 2024 - Python
Official Repository for the Uni-Mol Series Methods
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Jun 9, 2024 - Python
Rust package for structure biology, bioinformatics and molecular modeling
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Jun 4, 2024 - Rust
Docker images for the running the HADDOCK system for predicting the structure of biomolecular complexes.
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Jun 4, 2024 - Shell
MoleculeKit: Your favorite molecule manipulation kit
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Jun 4, 2024 - Python
Graph Learning with Generative Pretrained Transformers
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Jun 4, 2024 - Python
Tinker: Software Tools for Molecular Design
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Jun 3, 2024 - Fortran
Internal tool for benchmarking force fields
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Jun 3, 2024 - Python
A Consensus Docking Plugin for PyMOL
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May 30, 2024 - Python
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