Alternatives and similar repositories for Learning_Cheminformatics:

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

• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 2 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆33Updated 4 years ago
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated 11 months ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆18Updated last month
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆15Updated 6 months ago
• mahendra-awale / medchem_moves
  ☆44Updated 4 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• RPirie96 / RGMolSA
  ☆33Updated 10 months ago
• ambrishroy / LIGSIFT
  LIGSIFT: An open-source tool for ligand structural alignment and virtual screening
  ☆15Updated 6 years ago
• kamerlinlab / KIF
  KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.
  ☆25Updated 8 months ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• DrugBud-Suite / DockM8
  All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.
  ☆36Updated 2 weeks ago
• rdkit / PREFER
  ☆28Updated last year
• suneelbvs / DiffDock
  Colab version of "DiffDock: : Diffusion Steps, Twists, and Turns for Molecular Docking"
  ☆25Updated 2 years ago
• bayer-science-for-a-better-life / pKAI
  pKAI: a fast and interpretable deep learning approach to accurate electrostatics-driven pKa prediction
  ☆30Updated 3 years ago
• jRicciL / ML-ensemble-docking
  Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
  ☆23Updated 2 years ago
• Carlssonlab / conformalpredictor
  Machine learning accelerated docking screens
  ☆27Updated last week
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 3 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 8 months ago
• PatWalters / yamc
  Yet another ML method comparison
  ☆17Updated 2 years ago
• docking-org / ChemInfTools
  A collection of small scripts and utilities that would otherwise float around in other repositories
  ☆13Updated 2 years ago
• jairesdesousa / guidemol
  GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
  ☆10Updated last year
• MolecularAI / DockStreamCommunity
  ☆26Updated last year
• pgniewko / solubility
  My (small) research project in solubility of drug-like molecules
  ☆18Updated 4 years ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆43Updated 3 years ago
• inpacdb / POAP
  Parallelized Open Babel & Autodock suite Pipeline
  ☆23Updated 6 years ago