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Toolbox for molecular animations in Blender, powered by Geometry Nodes.
Created
2022-04-25
1,720 commits to main branch, last one a day ago
WebGL accelerated JavaScript molecular graphics library
Created
2014-10-02
3,124 commits to master branch, last one 8 days ago
Official Repository for the Uni-Mol Series Methods
Created
2022-05-22
137 commits to main branch, last one 11 days ago
A deep learning framework for molecular docking
Created
2015-11-04
6,067 commits to master branch, last one about a month ago
Deep Reinforcement Learning for de-novo Drug Design
Created
2018-04-26
160 commits to master branch, last one 2 years ago
🚂 Python API for Emma's Markov Model Algorithms 🚂
This repository has been archived
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Created
2014-10-07
6,921 commits to devel branch, last one about a year ago
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Created
2018-03-18
5,302 commits to master branch, last one about a month ago
[ICLR 2023] One Transformer Can Understand Both 2D & 3D Molecular Data (official implementation)
Created
2022-10-04
19 commits to main branch, last one about a year ago
MoleculeKit: Your favorite molecule manipulation kit
Created
2019-03-28
921 commits to main branch, last one 3 days ago
Graph-based molecule modeling toolkit for cheminformatics
Created
2018-10-01
470 commits to master branch, last one 2 months ago
Clapeyron provides a framework for the development and use of fluid-thermodynamic models, including SAFT, cubic, activity, multi-parameter, and COSMO-SAC.
Created
2020-05-28
3,747 commits to master branch, last one 2 days ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created
2022-08-18
379 commits to main branch, last one 4 days ago
Fermi quantum chemistry program
Created
2020-06-23
685 commits to master branch, last one 2 years ago
Tinker: Software Tools for Molecular Design
Created
2013-06-23
1,045 commits to release branch, last one 16 days ago
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Created
2017-08-07
25 commits to master branch, last one 2 years ago
🧬 An R package for visualizing molecular data in 3D
Created
2020-09-03
359 commits to master branch, last one 11 months ago
High-performance operations for neural network potentials
Created
2020-09-10
95 commits to master branch, last one 2 months ago
A Consensus Docking Plugin for PyMOL
Created
2022-02-14
134 commits to main branch, last one 3 months ago
A python toolkit for analysing membrane protein-lipid interactions.
Created
2019-10-24
531 commits to master branch, last one about a year ago
Graph Learning with Generative Pretrained Transformers
Created
2023-10-09
9 commits to main branch, last one about a month ago
Tinker9: Next Generation of Tinker with GPU Support
Created
2019-05-13
1,958 commits to master branch, last one 10 months ago
FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.
Created
2023-10-19
38 commits to master branch, last one 8 months ago
ImageMol is a molecular image-based pre-training deep learning framework for computational drug discovery.
Created
2022-07-22
28 commits to master branch, last one 7 days ago
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
Created
2020-06-09
111 commits to develop branch, last one 3 years ago
A library for building equivariant neural networks and a zoo of implementations & examples.
Created
2022-06-23
48 commits to master branch, last one 2 years ago
All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
Created
2024-03-12
2,316 commits to main branch, last one 4 days ago