molecules
There are 107 repositories under molecules topic.
BioPandas/biopandas
Working with molecular structures in pandas DataFrames
HannesStark/EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
datamol-io/datamol
Molecular Processing Made Easy.
dewberryants/asciiMol
Curses based ASCII molecule viewer for terminals.
jparkhill/TensorMol
Tensorflow + Molecules = TensorMol
gcorso/torsional-diffusion
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)
lucidrains/equiformer-pytorch
Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding
vijaydwivedi75/gnn-lspe
Source code for GNN-LSPE (Graph Neural Networks with Learnable Structural and Positional Representations), ICLR 2022
fzliu/radient
Radient turns many data types (not just text) into vectors for similarity search, clustering, regression analysis, and more.
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
pcko1/Deep-Drug-Coder
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
UCLCheminformatics/ScaffoldGraph
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold networks and scaffold trees.
HannesStark/3DInfomax
Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.
senya-ashukha/simple-equivariant-gnn
A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks
chao1224/Geom3D
Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023
samirelanduk/atomium
Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)
aimat-lab/gcnn_keras
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
virtualramblas/awesome-deep-learning-4-life-sciences
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
khavernathy/mcmd
Monte Carlo and Molecular Dynamics Simulation Package
Avogadro/avogadro
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.
lucidrains/molecule-attention-transformer
Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules
benedekrozemberczki/PDN
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
arpitnarechania/d3-molecule
D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.
vsomnath/graphretro
Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)
wednesday-solutions/react-native-template
An enterprise react-native template application showcasing - Testing strategy, Global state management, middleware support, a network layer, component library integration, localization, navigation configuration and CI
PanMig/Chemistry-Lab
A 3D first person serious game, aiming to teach player about molecules through an immersive and fun way.
lukasturcani/stk-vis
A cross-platform application for visualization of molecular databases.
avrabyt/st-speckmol
Streamlit Component for creating Speck molecular structures within Streamlit Web app.
alexriss/ChemfilesViewer.jl
Julia library to visualize molecules and other chemical structures
SENSAAS/sensaas
Shape-based alignment of molecules using 3D point-based representation
aacgn/atomic
A JavaScript library for building atomic interfaces with vertical and horizontal micro-frontends
OpenChemistry/molecules
Common molecule fragments for visualization in Avogadro
hogru/MolReactGen
Auto-regressive causal language model for molecule (SMILES) and reaction template (SMARTS) generation based on the Hugging Face implementation of OpenAI's GPT-2 transformer decoder model
andrewtarzia/mol-ellipsize
Molecular size calculation based on ellipsoid fitting over N conformers
leonardopicchiami/molecular_synthesis_and_reconstruction
Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction
lukasturcani/moldoc
Make better chemistry documentation.