Projects in Awesome Lists tagged with molecules

https://github.com/biopandas/biopandas

Working with molecular structures in pandas DataFrames

bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure

Last synced: 26 Sep 2024

https://rasbt.github.io/biopandas

Working with molecular structures in pandas DataFrames

bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure

Last synced: 08 Sep 2024

https://github.com/BioPandas/biopandas

Working with molecular structures in pandas DataFrames

bioinformatics computational-biology drug-discovery mol2 molecular-structures molecule molecules pandas-dataframe pdb pdb-files protein-structure

Last synced: 06 Aug 2024

https://github.com/HannesStark/EquiBind

EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

drug-discovery equivariance geometry graph-neural-networks molecules protein-structure proteins

Last synced: 01 Aug 2024

https://github.com/datamol-io/datamol

Molecular Processing Made Easy.

cheminformatics drug-design drug-discovery medicinal-chemistry molecule molecules python rdkit

Last synced: 26 Sep 2024

https://github.com/dewberryants/asciiMol

Curses based ASCII molecule viewer for terminals.

ascii cheminformatics chemistry molecules visualization

Last synced: 04 Aug 2024

https://github.com/jparkhill/TensorMol

Tensorflow + Molecules = TensorMol

chemistry force-field machine-learning meta-dynamics molecular-dynamics molecular-simulation molecules monte-carlo neural-network simulation tensorflow

Last synced: 02 Aug 2024

https://github.com/gcorso/torsional-diffusion

Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022)

chemistry conformer-generator equivariance geometry machine-learning molecules neurips-2022 torsion-angles

Last synced: 05 Aug 2024

https://github.com/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

artificial-intelligence attention-mechanisms deep-learning equivariance molecules protein-folding transformers

Last synced: 03 Oct 2024

https://github.com/hannesstark/3dinfomax

Making self-supervised learning work on molecules by using their 3D geometry to pre-train GNNs. Implemented in DGL and Pytorch Geometric.

3d dgl-graph gnn graph graph-neural-networks graph-representation-learning molecules pytorch-geometric self-supervised-learning

Last synced: 08 Aug 2024

https://github.com/chao1224/Geom3D

Geom3D: Geometric Modeling on 3D Structures, NeurIPS 2023

3d 3d-structures ai4science biology chemistry crystals drugs equivariance geometry group invariance material molecules physics proteins symmetry

Last synced: 03 Aug 2024

https://github.com/aimat-lab/gcnn_keras

Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

graph-algorithms graph-convolution graph-networks graphs machine-learning molecules networks neural-networks ragged-tensors

Last synced: 31 Jul 2024

https://github.com/lucidrains/molecule-attention-transformer

Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules

artificial-intelligence deep-learning molecules transformers

Last synced: 03 Oct 2024

https://github.com/arpitnarechania/d3-molecule

D3 based interactive visualization library + tool to make render atoms and molecules learning chemical bonding in a fun way.

atoms-in-molecules chemical-bonding chemoinformatics d3 interactive-visualizations javascript molecules open-source

Last synced: 27 Sep 2024

https://github.com/avrabyt/st-speckmol

Streamlit Component for creating Speck molecular structures within Streamlit Web app.

bioinformatics molecules pdb python streamlit streamlit-component visualization

Last synced: 29 Sep 2024

https://github.com/alexriss/chemfilesviewer.jl

Julia library to visualize molecules and other chemical structures

3d chemistry julia julialang molecules render science visualization

Last synced: 30 Sep 2024

https://github.com/aacgn/atomic

A JavaScript library for building atomic interfaces with vertical and horizontal micro-frontends

angular atomic-template atoms dom-events javascript micro-frontend micro-frontends molecules postmessage reactjs single-spa transition-page virtual-dom vuejs

Last synced: 04 Aug 2024

https://github.com/jaypalm/jsme-vue

Vue component wrapper around JSME-Editor

chemistry molecules

Last synced: 26 Sep 2024

https://github.com/louffee/canada-design-system

Canada is the Louffee's Design System intended to make beautiful UIs with a lot of UX touches 🧭

accessibility atoms canada components design design-system molecules monorepo react storybook ui ux ux-ui

Last synced: 29 Sep 2024