31 results found Sort:

BradyAJohnston
MolecularNodes BradyAJohnston
89
928
gpl-3.0
19
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
pdb sciart blender protein molecule proteins molecular biochemistry blender-addon visualisation geometry-nodes protein-data-bank protein-structure molecular-dynamics molecular-graphics molecular-modeling structural-biology protein-visualization
Created 2022-04-25
1,764 commits to main branch, last one a day ago
3dmol
3Dmol.js 3dmol
195
828
other
30
WebGL accelerated JavaScript molecular graphics library
molecular-graphics molecular-modeling computational-biology computational-chemistry
Created 2014-10-02
3,137 commits to master branch, last one about a month ago
deepmodeling
Uni-Mol deepmodeling
131
744
mit
17
Official Repository for the Uni-Mol Series Methods
pretraining deep-learning pre-trained-model molecular-modeling
Created 2022-05-22
149 commits to main branch, last one 10 days ago
gnina
gnina gnina
147
645
apache-2.0
31
A deep learning framework for molecular docking
drug-discovery cheminformatics molecular-modeling computational-chemistry convolutional-neural-networks
Created 2015-11-04
6,080 commits to master branch, last one 2 months ago
isayev
ReLeaSE isayev
136
353
mit
19
Deep Reinforcement Learning for de-novo Drug Design
qsar deeplearning drug-discovery cheminformatics molecular-modeling reinforcement-learning
Created 2018-04-26
160 commits to master branch, last one 3 years ago
markovmodel
PyEMMA markovmodel
120
312
lgpl-3.0
31
🚂 Python API for Emma's Markov Model Algorithms 🚂
hmm mbar tica python analysis time-series markov-model bayesian-methods kinetic-modeling umbrella-sampling markov-state-model molecular-dynamics molecular-modeling hidden-markov-model
This repository has been archived (exclude archived)
Created 2014-10-07
6,921 commits to devel branch, last one about a year ago
lukasturcani
stk lukasturcani
47
252
mit
11
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
chemistry reactions cheminformatics materials-design materials-science molecular-modeling materials-screening molecular-evolution molecular-structures computational-science materials-discoveries computational-chemistry
Created 2018-03-18
5,306 commits to master branch, last one 2 months ago
ClapeyronThermo
Clapeyron.jl ClapeyronThermo
52
216
mit
14
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
saft julia unifac solvers cosmo-sac thermodynamics phase-equilibria equation-of-state phase-equilibrium molecular-modeling
Created 2020-05-28
4,273 commits to master branch, last one 9 hours ago
forlilab
Meeko forlilab
50
212
lgpl-2.1
10
Interface for AutoDock, molecule parameterization
chemistry drug-design drug-discovery molecular-modeling drug-target-interactions
Created 2020-11-07
908 commits to release branch, last one about a month ago
Acellera
moleculekit Acellera
37
206
other
12
MoleculeKit: Your favorite molecule manipulation kit
molecule proteins drug-discovery machine-learning molecular-modeling molecular-simulation
Created 2019-03-28
983 commits to main branch, last one 2 days ago
lsj2408
Transformer-M lsj2408
26
205
mit
6
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
molecule transformer graph-transformer molecular-modeling graph-neural-network general-purpose-molecular-model
Created 2022-10-04
19 commits to main branch, last one about a year ago
mojaie
MolecularGraph.jl mojaie
29
203
mit
11
Graph-based molecule modeling toolkit for cheminformatics
mcs graph julia toolkit molecule chemistry julia-language cheminformatics molecular-modeling
Created 2018-10-01
483 commits to master branch, last one 20 days ago
AIRI-Institute
nablaDFT AIRI-Institute
17
179
mit
5
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
dft dataset benchmark machine-learning quantum-chemistry molecular-modeling density-functional-theory
Created 2022-08-18
384 commits to main branch, last one 19 days ago
FermiQC
Fermi.jl FermiQC
25
138
mit
5
Fermi quantum chemistry program
mp2 julia physics chemistry hartree-fock coupled-cluster quantum-chemistry molecular-modeling
Created 2020-06-23
685 commits to master branch, last one 2 years ago
TinkerTools
tinker TinkerTools
62
133
other
27
Tinker: Software Tools for Molecular Design
force-fields molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation
Created 2013-06-23
1,053 commits to release branch, last one 21 days ago
isayev
ANI1_dataset isayev
18
96
mit
12
A data set of 20 million calculated off-equilibrium conformations for organic molecules
opendata chemistry cheminformatics machine-learning molecular-modeling molecular-structures
Created 2017-08-07
25 commits to master branch, last one 2 years ago
swsoyee
r3dmol swsoyee
4
89
other
5
🧬 An R package for visualizing molecular data in 3D
r 3d protein htmlwidgets hacktoberfest visualization protein-structure molecular-graphics molecular-modeling computational-biology computational-chemistry
Created 2020-09-03
359 commits to master branch, last one about a year ago
openmm
NNPOps openmm
18
87
other
8
High-performance operations for neural network potentials
gpu cuda machine-learning molecular-dynamics molecular-modeling
Created 2020-09-10
95 commits to master branch, last one 5 months ago
zotko
xyz2graph zotko
23
81
isc
1
Convert an xyz file into a molecular graph and create a 3D visualisation of the graph.
plotly 3d-plot molecule networkx chemistry xyz-files xyz-reader molecular-graph chemoinformatics atomic-coordinates data-visualization molecular-modeling chemical-structures scientific-computing molecule-visualization computational-chemistry
Created 2018-08-11
152 commits to main branch, last one 5 days ago
paiardin
DockingPie paiardin
13
65
gpl-3.0
5
A Consensus Docking Plugin for PyMOL
pymol ligand molecular pymol-plugin pymol-extension molecular-docking molecular-dynamics molecular-modeling
Created 2022-02-14
134 commits to main branch, last one 6 months ago
wlsong
PyLipID wlsong
29
60
mit
3
A python toolkit for analysing membrane protein-lipid interactions.
koff binding-sites lipid-interactions molecular-modeling
Created 2019-10-24
531 commits to master branch, last one 2 years ago
alibaba
graph-gpt alibaba
4
59
mit
3
Graph Learning with Generative Pretrained Transformers
ai gpt ogb graph graphlearning ai-for-science molecular-modeling
Created 2023-10-09
11 commits to main branch, last one 2 months ago
tiejundong
FlexPose tiejundong
3
50
mit
1
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
docking deep-learning protein-ligand molecular-modeling
Created 2023-10-19
38 commits to master branch, last one 12 months ago
TinkerTools
tinker9 TinkerTools
28
49
other
8
Tinker9: Next Generation of Tinker with GPU Support
force-fields gpu-computing molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation
Created 2019-05-13
1,958 commits to master branch, last one about a year ago
HongxinXiang
ImageMol HongxinXiang
26
47
mit
2
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
pytorch ai4science deep-learning computer-vision molecular-modeling
Created 2022-07-22
28 commits to master branch, last one 3 months ago
GMPavanLab
Swarm-CG GMPavanLab
11
43
mit
7
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
gromacs cg-model swarm-cg bonded-terms optimization coarse-grained coarse-graining bonded-parameters molecular-dynamics molecular-modeling optimization-tools
Created 2020-06-09
111 commits to develop branch, last one 3 years ago
DrugBud-Suite
DockM8 DrugBud-Suite
5
36
gpl-3.0
2
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
sbvs docking compchem drug-design drug-discovery cheminformatics molecular-docking virtual-screening molecular-modeling computational-chemistry protein-ligand-interactions cheminformatics-and-compchem
Created 2024-03-12
2,323 commits to main branch, last one 2 months ago
DrugBud-Suite
CADD_Vault DrugBud-Suite
3
34
cc-by-4.0
3
This repository has no description...
sbvs drugs compchem chemistry drug-design drug-discovery cheminformatics chemoinformatics drug-repurposing virtual-screening molecular-dynamics molecular-modeling molecular-simulation computational-biology computational-physics computational-chemistry protein-ligand-interactions
Created 2024-03-05
170 commits to main branch, last one 21 days ago
20171130
Equivariant-NN-Zoo 20171130
4
31
mit
2
A library for building equivariant neural networks and a zoo of implementations & examples.
pytorch diffusion-models protein-structure molecular-modeling equivariant-network geometric-deep-learning score-based-generative-models
Created 2022-06-23
48 commits to master branch, last one 2 years ago
Open-Quantum-Platform
openqp Open-Quantum-Platform
12
28
other
6
The main repository of Open Quantum Platform (OpenQP)
dft pyoqp tddft quantum abinitio chemistry mrsf-tddft molecular-dynamics molecular-modeling
Created 2024-08-21
66 commits to main branch, last one 19 days ago