ljmartin

ljmartin's Stars

• pyodide/pyodide

  Pyodide is a Python distribution for the browser and Node.js based on WebAssembly

  Language:Python11.7k1271.6k787

• svenstaro/genact

  🌀 A nonsense activity generator

  Language:Rust9.3k8252390

• mxgmn/MarkovJunior

  Probabilistic language based on pattern matching and constraint propagation, 153 examples

  Language:C#6.9k9127308

• fwilliams/point-cloud-utils

  An easy-to-use Python library for processing and manipulating 3D point clouds and meshes.

  Language:C++1.2k1676105

• hpcaitech/FastFold

  Optimizing AlphaFold Training and Inference on GPU Clusters

  Language:Python555177883

• HannesStark/EquiBind

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

  Language:Python464963110

• mir-group/flare

  An open-source Python package for creating fast and accurate interatomic potentials.

  Language:Python2742020064

• smazzanti/are_you_still_using_elbow_method

  Language:Jupyter Notebook1453140

• kyonofx/MDsim

  [TMLR 2023] Training and simulating MD with ML force fields

  Language:Python1015611

• fhh2626/BFEE2

  binding free energy estimator 2

  Language:Python9654131

• RobinMagnet/pyFM

  Python implementation of Functional Maps

  Language:Python9231419

• delalamo/af2_conformations

  A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2

  Language:Python8441323

• Actelion/openchemlib

  Open source Java-based chemistry library

  Language:Java76169127

• AstraZeneca/jazzy

  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.

  Language:Python722136

• shuyana/DiffusionProteinLigand

  Language:Python703610

• BTheDragonMaster/pikachu

  Python-based Informatics Kit for Analysing Chemical Units

  Language:Python635822

• xl0/lovely-numpy

  NumPy arrays, ready for human consumption

  Language:Jupyter Notebook624134

• jtpio/replite

  An embeddable REPL powered by JupyterLite

  Language:Shell49386

• biotite-dev/hydride

  Adding hydrogens to molecular models

  Language:Python29224

• casperg92/MaSIF_colab

  dMaSIF implementation for google colab

  Language:Jupyter Notebook29453

• huhlim/alphafold-multistate

  Language:Python29588

• OpenFreeEnergy/gufe

  grand unified free energy by OpenFE

  Language:Python2831367

• Jonas-Verhellen/MolecularGraphPareto

  Language:Python12211

• DPotoyan/Chem563

  Statistical Mechanics Lecture Notes (Chem563)

  Language:Jupyter Notebook10207

• uncommoncode/morse_smale

  Python tools for Morse Smale Complex analysis and visualization

  Language:C++101

• chopralab/candock

  Language:C++5322

• dominicrufa/aquaregia

  Language:Python50

• Ianiusha/molecular_complexities

  Supporting Information for “Can “Easy” Chemistry Produce Complex, Diverse and Novel Molecules?” (https://doi.org/10.26434/chemrxiv.12563231.v1)

  Language:HTML5200

• JBostrom/drugsFromAmideFormation

  A simple Jupyter Notebook to check if a set of molecules (e.g. Drugs) can be made by amide formation.

  Language:Jupyter Notebook41

• swamidasslab/xenopict

  Language:Python2