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Search results for python molecular modeling
molecular-modeling
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25 search results found
Molecularnodes
⭐
729
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Uni Mol
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495
Official Repository for the Uni-Mol Series Methods
Pyemma
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292
🚂 Python API for Emma's Markov Model Algorithms 🚂
Stk
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214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Moleculekit
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183
MoleculeKit: Your favorite molecule manipulation kit
Nabladft
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117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Transformer M
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90
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
Ani1_dataset
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71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Dockingpie
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54
A Consensus Docking Plugin for PyMOL
Pylipid
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37
A python toolkit for analysing membrane protein-lipid interactions.
Imagemol
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35
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
Molearn
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33
protein conformational spaces meet machine learning
Enspara
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32
Modeling molecular ensembles with scalable data structures and parallel computing
Pteros
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31
Modern and fast molecular analysis and modeling library for C++ and Python
Aimnet
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31
Atoms In Molecules Neural Network Potential
Flexpose
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28
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
Pnerf
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21
Turbomoleio
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12
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Gimlet
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12
Graph Inference on MoLEcular Topology
Molsysmt
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11
Open source library to work with molecular systems
Equivariant Nn Zoo
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10
A library for building equivariant neural networks and a zoo of implementations & examples.
Mdtools
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8
Scripts to prepare and analyze molecular dynamics simulations
Poremapper
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7
cavity shape and size mapping by growing a guest inside a host
B3clf
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6
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
Curegraph
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6
Smart Interface to identify HIV inhibitors
Blenderpy Scripts
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5
For performing data-driven 3D modeling and rendering. Useful Python scripts that can be copied into Blender under its scripting tab.
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