Alternatives and similar repositories for RDkitTutorial

Users that are interested in RDkitTutorial are comparing it to the libraries listed below

• isidroc / bioalerts
  Derivation of structural alerts from bioactivity data sets
  ☆30Updated 9 years ago
• mokarrom / mpi-vina
  An MPI based parallel implementation of Autodock Vina
  ☆16Updated 5 years ago
• Saminakausar / Automated-framework-for-QSAR-model-building
  ☆10Updated 6 years ago
• iwatobipen / chemo_info
  ☆31Updated 3 months ago
• pzc / herg_chembl_jcim
  RDKit code for the JCIM article
  ☆16Updated 11 years ago
• Team-SKI / snippets
  Snippets for common computer-aided drug design tasks
  ☆10Updated 7 years ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆15Updated 4 years ago
• jrash / chemmodlab
  chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models
  ☆17Updated 2 years ago
• Accio / AMIDD
  Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)
  ☆32Updated 7 months ago
• ncats / herg-ml
  ☆16Updated 2 years ago
• bbyun28 / QSAR-DrugDiscovery-with-RDkit
  ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model
  ☆14Updated 4 years ago
• marcossantanaioc / De_novo_design_SARSCOV2
  Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…
  ☆14Updated 2 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 9 months ago
• kmansouri / QSAR-ready
  Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
  ☆21Updated 10 months ago
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆33Updated 2 years ago
• jidushanbojue / YaSAScore
  Prediction of compound synthesis accessibility bashed on reaction knowledge graph
  ☆18Updated 3 years ago
• volkamerlab / ai_in_medicine
  ☆36Updated 3 years ago
• alexarnimueller / SMILES_generator
  Generative RNN for molecule de novo design
  ☆18Updated 3 years ago
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• SMVDGroup / SCORCH
  Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…
  ☆17Updated 2 years ago
• kimeguida / POEM
  Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition
  ☆14Updated 2 years ago
• samoturk / mol2vec_notebooks
  Mol2vec notebooks for use with Binder service
  ☆29Updated 7 years ago
• whymin / HOB
  Machine learning model for predicting Human Oral Bioavailability
  ☆13Updated 3 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆24Updated 7 years ago
• Team-SKI / Publications
  Supporting Information of Publications
  ☆14Updated 6 years ago
• ETHmodlab / molgrad
  Coloring molecules with explainable artificial intelligence
  ☆16Updated 4 years ago
• arashtayyebi / prediction-of-water-solubility
  Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
  ☆11Updated 2 years ago
• BeckResearchLab / PyMolSAR
  A Python toolkit to compute molecular features and predict activities and properties of small molecules
  ☆20Updated 3 years ago
• dkoes / show_contacts
  PyMOL Plugin for displaying polar contacts
  ☆17Updated 6 years ago
• PDelre93 / hERG-QSAR
  This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…
  ☆8Updated 3 years ago