Alternatives and similar repositories for practicalcheminformatics

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

• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆39Updated 2 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 5 years ago
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆56Updated 3 years ago
• rdkit / UGM_2021
  Materials from the (virtual) 2021 RDKit UGM
  ☆38Updated 4 years ago
• ci-lab-cz / crem-dock
  CReM-dock: generation of chemically reasonable molecules guided by molecular docking
  ☆28Updated this week
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆37Updated last year
• dkoes / md-scripts
  A collections of scripts for working molecular dynamics simulations
  ☆44Updated 4 months ago
• PatWalters / workshop
  ☆65Updated 4 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• rdkit / shape-it
  Updated version of Silicos-it's shape-based alignment tool
  ☆43Updated 2 months ago
• mahendra-awale / medchem_moves
  ☆47Updated 5 years ago
• otayfuroglu / deepQM
  ☆28Updated 7 months ago
• giovanni-bolcato / deepFMPOv3D
  Implementation of Shape and Electrostatic similarity metric in deepFMPO.
  ☆45Updated 3 years ago
• healx / lig3dlens
  ☆55Updated 2 months ago
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆83Updated 11 months ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆35Updated 4 years ago
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆58Updated 8 months ago
• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• greglandrum / RSC_OpenScience_Standardization_202104
  Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series
  ☆52Updated 4 years ago
• mqcomplab / MultipleComparisons
  ☆40Updated 3 years ago
• MolecularAI / Icolos
  Icolos: A workflow manager for structure based post-processing of de novo generated small molecules
  ☆55Updated 2 years ago
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆36Updated last year
• PatWalters / sfi
  An implementation of the Solubility Forecast Index (SFI)
  ☆23Updated 2 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• dkoes / pharmit
  Open-source online virtual screening tools for large databases
  ☆34Updated 2 weeks ago
• jku-vds-lab / cime
  cime public repository
  ☆33Updated 2 years ago
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated last year
• ci-lab-cz / pharmd
  MD pharmacophores and virtual screening
  ☆34Updated last year