Alternatives and similar repositories for Learning_Cheminformatics

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

• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• RPirie96 / RGMolSA
  ☆34Updated last year
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 7 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated last year
• SENSAAS / sensaas
  Shape-based alignment of molecules using 3D point-based representation
  ☆21Updated last year
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆25Updated last week
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• molinfo-vienna / apo2ph4
  A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening
  ☆25Updated 2 weeks ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆53Updated 2 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• RekerLab / DeepDelta
  DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…
  ☆47Updated last year
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 4 years ago
• iwatobipen / chemo_info
  ☆31Updated last month
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• choderalab / neutromeratio
  Tautomer ratios in solution
  ☆25Updated 3 years ago
• otayfuroglu / deepQM
  ☆28Updated last month
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆17Updated 5 years ago
• compsciencelab / PromptSMILES
  Scaffold decoration and fragment linking with chemical language models and RL
  ☆25Updated 2 months ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• vanderkamp / enlighten2
  Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems
  ☆19Updated 3 years ago
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆41Updated last year
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 7 months ago
• sriniker / TDT-tutorial-2014
  Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…
  ☆24Updated 7 years ago