Alternatives and similar repositories for DeepChem-Workshop

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

• lupoglaz / GromacsIPython
  Using Gomacs from IPython notebook
  ☆19Updated 11 years ago
• rdkit / conda-rdkit
  Conda build recipe for the rdkit
  ☆50Updated 3 years ago
• 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
• tuffery / Frog2
  2D/3D generation for small compounds
  ☆32Updated 5 years ago
• rdkit / CheTo
  CheTo - Chemical Topic Modeling
  ☆32Updated 4 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• 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.
  ☆27Updated 4 years ago
• samplchallenges / SAMPL6
  Challenge inputs, details, and results for the SAMPL6 series of challenges
  ☆54Updated 3 years ago
• msultan / tf_metadynamics
  Using neural networks for enhanced sampling in computational biophysics
  ☆16Updated 7 years ago
• chennnnnyize-zz / Generative-Molecules
  ☆31Updated 7 years ago
• yangkevin2 / lsc_experiments
  Scripts for running lsc model on other datasets
  ☆13Updated 6 years ago
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 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
• choderalab / openmm-tutorials
  Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
  ☆49Updated 7 years ago
• openforcefield / cmiles
  Generate canonical molecule identifiers for quantum chemistry database
  ☆23Updated 4 years ago
• lewisacidic / scikit-chem
  A high level cheminformatics package for the Scientific Python stack, built on RDKit.
  ☆64Updated 5 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• Eigenstate / dabble
  Membrane protein builder and parameterizer
  ☆19Updated 10 months ago
• delton137 / mmltoolkit
  Molecular machine learning toolkit
  ☆27Updated 3 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆40Updated 8 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated last month
• tsudalab / TSMD
  Tree Search Molecular Dynamics Simulation
  ☆10Updated 5 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• hiteshpatel379 / PyWATER
  ☆13Updated 7 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• iwatobipen / chemo_info
  ☆31Updated 2 months ago
• sebotic / cdk_pywrapper
  A Python wrapper for the Chemistry Development Kit (CDK)
  ☆33Updated 6 years ago