Alternatives and similar repositories for DeepChem-Workshop

Users that are interested in DeepChem-Workshop are comparing it to the libraries listed below

• GLambard / inverse-molecular-design
  Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…
  ☆16Updated 7 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆51Updated 3 years ago
• lupoglaz / GromacsIPython
  Using Gomacs from IPython notebook
  ☆19Updated 11 years ago
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆33Updated 5 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• tsudalab / TSMD
  Tree Search Molecular Dynamics Simulation
  ☆11Updated 6 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 7 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• msultan / tf_metadynamics
  Using neural networks for enhanced sampling in computational biophysics
  ☆16Updated 8 years ago
• yangkevin2 / lsc_experiments
  Scripts for running lsc model on other datasets
  ☆13Updated 6 years ago
• deepchem / deepchem-gui
  A simple web GUI for DeepChem
  ☆62Updated last year
• philipwfowler / simple-membrane-protein-analysis
  This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.
  ☆28Updated 5 years ago
• keiserlab / keras-neural-graph-fingerprint
  Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015
  ☆46Updated 6 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆28Updated 4 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• armsd / aRMSD
  open toolbox for structural comparison
  ☆13Updated 6 years ago
• choderalab / ensembler
  Automated omics-scale protein modeling and simulation setup.
  ☆53Updated 4 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆18Updated 5 years ago
• FragIt / fragit-main
  FragIt main repository
  ☆26Updated 5 months ago
• rasbt / siteinterlock
  A novel approach to pose selection in protein-ligand docking based on graph theory.
  ☆20Updated 8 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• reymond-group / PeptideDesignGA
  ☆17Updated 4 years ago
• choderalab / openmm-tutorials
  Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
  ☆49Updated 8 years ago
• ldomic / lintools
  Python script that creates 2D protein-ligand interaction images
  ☆14Updated 7 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago