Alternatives and similar repositories for python-for-chemists:

Users that are interested in python-for-chemists are comparing it to the libraries listed below

• PatWalters / EFMC
  Code to accompany "Practical Cheminformatics With Open Source Software"
  ☆16Updated 3 years ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• otayfuroglu / deepQM
  ☆27Updated 9 months ago
• PatWalters / workshop
  ☆64Updated 4 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• volkamerlab / ai_in_medicine
  ☆36Updated 3 years ago
• TuomoKalliokoski / HASTEN
  Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening
  ☆37Updated last year
• IFMlab / ChemFlow
  Computational Chemistry Workflows
  ☆54Updated 2 years ago
• tevang / tutorials
  Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.
  ☆34Updated 4 years ago
• Albert-Lau-Lab / tactics_protein_analysis
  ☆17Updated last year
• JoaoRodrigues / openmm_scripts
  Collection of Python scripts to setup and run simulations with OpenMM
  ☆16Updated 4 years ago
• protocaller / ProtoCaller
  Full automation of relative protein-ligand binding free energy calculations in GROMACS
  ☆44Updated 3 years ago
• HuiLiuCode / CaFE_Plugin
  a VMD plugin for binding affinity prediction using end-point free energy methods
  ☆28Updated 8 years ago
• mqcomplab / MultipleComparisons
  ☆33Updated 3 years ago
• czodrowskilab / 5minfame
  ☆37Updated last year
• RPirie96 / RGMolSA
  ☆34Updated last year
• prcurran / hotspots
  A knowledge-based method for determining small molecule binding "hotspots".
  ☆35Updated 10 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last month
• PatWalters / kmeans
  K-means clustering
  ☆22Updated 3 years ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• PatWalters / chembl_sim
  ChEMBL Similarity Search
  ☆17Updated 4 years ago
• brueckna2020 / MDFit
  Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics
  ☆17Updated last year
• Gervasiolab / OpenBPMD
  ☆55Updated last year
• oddt / rfscorevs_binary
  RF-Score-VS binary
  ☆31Updated 6 years ago
• openkinome / kinodata
  Collection of scripts / notebooks to reliably select datasets
  ☆28Updated last year
• wolberlab / dynophores
  Dynamic pharmacophore modeling of molecular interactions
  ☆35Updated 11 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
• czodrowskilab / VSFlow
  ☆85Updated last month
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆57Updated this week