Alternatives and similar repositories for Cheminformatics-Teaching-Material

Users that are interested in Cheminformatics-Teaching-Material are comparing it to the libraries listed below

• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆147Updated 2 weeks ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated 3 weeks ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆201Updated 2 weeks ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 5 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆225Updated 3 weeks ago
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆83Updated 3 months ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆202Updated 3 weeks ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated 2 weeks ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 3 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆164Updated last month
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 11 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 4 months ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆126Updated last week
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 8 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆59Updated last month
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆153Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆129Updated 2 weeks ago
• molmod / openmm-tutorial-msbs
  OpenMM tutorial for the MSBS course
  ☆172Updated 2 weeks ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆242Updated 2 weeks ago
• schwallergroup / ai4chem_course
  EPFL CH-457 "AI for chemistry"
  ☆203Updated 4 months ago
• sulfierry / free_energy_landscape
  The Free Energy Landscape Analysis tool offers a comprehensive suite for analyzing and visualizing the free energy landscape derived from…
  ☆23Updated 7 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆192Updated last year
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆43Updated last month
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆119Updated last week
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆157Updated last month
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆146Updated this week
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆136Updated 10 months ago
• alanwilter / acpype
  OFFICIAL: AnteChamber PYthon Parser interfacE
  ☆235Updated 3 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month