simonbray

simonbray's Stars

• guerler/spring

  Language:Python12

• haddocking/MemCplxDB

  Membrane protein complexes docking benchmark

  61

• galaxyproject/galaxy-language-server

  Galaxy Language Server to help in Galaxy (https://galaxyproject.org/) tool wrappers development.

  Language:Python2314

• Valdes-Tresanco-MS/gmx_MMPBSA

  gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.

  Language:Python22766

• galaxyproject/planemo-ci-action

  Test, deploy, or lint changed Galaxy tools or workflows using Planemo.

  Language:Shell65

• chemosim-lab/ProLIF

  Interaction Fingerprints for protein-ligand complexes and more

  Language:Python37271

• antismash/antismash

  antiSMASH

  Language:Python18864

• 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.

  Language:Python16737

• protocaller/ProtoCaller

  Full automation of relative protein-ligand binding free energy calculations in GROMACS

  Language:Python4315

• koaning/human-learn

  Natural Intelligence is still a pretty good idea.

  Language:Jupyter Notebook79754

• MolecularAI/GraphINVENT

  Graph neural networks for molecular design.

  Language:Python36274

• rdkit/knime-rdkit

  The RDKit nodes for the KNIME Analytics Platform

  Language:Java2613

• brinkmanlab/galaxy-tools

  Central repo for all brinkman maintained Galaxy Tools

  Language:Python22

• RECETOX/galaxytools

  Set of Galaxy tool wrappers developed at RECETOX

  Language:Python1313

• olsenlabmit/BigSMILES

  An open-source effort towards accessible polymer data

  322

• PhaBiFreiburg/CPI-Pipeline

  This repository contains workflows to predict functional relationships of compounds and proteins in texts by using the all-paths graph kernel and the shallow linguistic kernel. The provided data sets and models are described in detail in the ReadMe file.

  Language:GAP21

• yuedongyang/DLIGAND2

  Language:C++129

• jcheminform/htmd-paper-sm

  Supplementary material for the paper 'Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial'

  1

• prody/ProDy

  A Python Package for Protein Dynamics Analysis

  Language:Python434157

• 3dmol/3Dmol.js

  WebGL accelerated JavaScript molecular graphics library

  Language:Jupyter Notebook812195

• lewisacidic/scikit-chem

  A high level cheminformatics package for the Scientific Python stack, built on RDKit.

  Language:Python6313

• elixir-europe/toxicology-community

  Repository to coordinate the work of the Toxicology Community.

  616

• MolecularAI/aizynthfinder

  A tool for retrosynthetic planning

  Language:Python590135

• usegalaxy-in/branding

  This project for the branding resources of Galaxy India, which is taking up events as of now to spread the awareness of Galaxy in Bharat.

  21

• williamgilpin/pypdb

  A Python API for the RCSB Protein Data Bank (PDB)

  Language:Python31275

• PatWalters/solubility

  An implementation of Delaney's ESOL method using the RDKit

  Language:Python5421

• PatWalters/Free-Wilson

  An implementation of the Free-Wilson SAR analysis method using the RDKit

  Language:Python5511

• opensourceantibiotics/Series-2-Diarylimidazoles

  Open Source Antibiotics Series 2

  101

• RMeli/spyrmsd

  📐 Symmetry-corrected RMSD in Python

  Language:Python857

• minimaxir/gpt-3-experiments

  Test prompts for OpenAI's GPT-3 API and the resulting AI-generated texts.

  Language:Python70279