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Search results for molecular modeling
molecular-modeling
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48 search results found
Molecularnodes
⭐
729
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
3dmol.js
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720
WebGL accelerated JavaScript molecular graphics library
Gnina
⭐
495
A deep learning framework for molecular docking
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 🚂
Release
⭐
232
Deep Reinforcement Learning for de-novo Drug Design
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
Moleculargraph.jl
⭐
177
Graph-based molecule modeling toolkit for cheminformatics
Clapeyron.jl
⭐
166
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Nabladft
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117
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Tinker
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112
Tinker: Software Tools for Molecular Design
Fermi.jl
⭐
92
Fermi quantum chemistry program
Transformer M
⭐
90
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
R3dmol
⭐
78
🧬 An R package for visualizing molecular data in 3D
Ani1_dataset
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71
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Nnpops
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60
High-performance operations for neural network potentials
Dockingpie
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54
A Consensus Docking Plugin for PyMOL
Tinker9
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44
Tinker9: Next Generation of Tinker with GPU Support
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
⭐
32
Modeling molecular ensembles with scalable data structures and parallel computing
Pteros
⭐
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
Denoptim
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31
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Q6
⭐
30
Q6 Repository -- EVB, FEP and LIE simulator.
Flexpose
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28
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
Stk Vis
⭐
23
A cross-platform application for visualization of molecular databases.
Pnerf
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21
Swarm Cg
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17
Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization
Donofsw
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13
Donostia Natural Orbital Functional Software
Complexmixtures.jl
⭐
12
Package to perform minimum-distance distribution analyses of complex solute-solvent interactions
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.
Mol Draw
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8
A lightweight, 3D molecular viewer for JavaScript and PureScript applications.
Kmcos
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8
Kinetic Monte Carlo of Systems (KMCOS): lattice based kinetic Monte Carlo with a python front-end and Fortran back-end.
Mdtools
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8
Scripts to prepare and analyze molecular dynamics simulations
Poremapper
⭐
7
cavity shape and size mapping by growing a guest inside a host
Livecomsjournal.github.io
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6
Content for policy/instructional pages of the Living Journal of Computational Molecular Science (LiveCoMS)
Curegraph
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6
Smart Interface to identify HIV inhibitors
B3clf
⭐
6
Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
Mt
⭐
6
Program that implements assembling and disassembling of microtubules
Bioshell
⭐
5
Rust package for structure biology, bioinformatics and molecular modeling
Blenderpy Scripts
⭐
5
For performing data-driven 3D modeling and rendering. Useful Python scripts that can be copied into Blender under its scripting tab.
Projectraccoon
⭐
5
Automated construction of atomistic and coarse-grained models in the PDB format for polymer peptide conjugates.
1-48 of 48 search results
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