Alternatives and similar repositories for GNNs-For-Chemists

Users that are interested in GNNs-For-Chemists are comparing it to the libraries listed below

• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆111Updated 3 weeks ago
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 6 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆181Updated 5 months ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 10 months ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆169Updated 10 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated 2 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆48Updated 2 months 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…
  ☆85Updated 4 months ago
• DrugBud-Suite / CADD_Vault
  ☆58Updated 7 months ago
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆167Updated last month
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆227Updated 2 months ago
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆79Updated 3 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆130Updated 3 weeks ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆82Updated 6 months ago
• sulfierry / free_energy_landscape
  Free Energy Landscape analysis tool.
  ☆25Updated 8 months ago
• molecularinformatics / Computational-ADME
  ☆95Updated last year
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆207Updated last week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆149Updated 2 years ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆205Updated last month
• molecularinformatics / roshambo
  ☆88Updated last year
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆131Updated 3 weeks ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆116Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆74Updated 2 weeks ago
• ghiander / novana
  Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆52Updated 7 months ago
• coleygroup / ML4MolEng
  Materials for the course Machine Learning for Molecular Engineering (3/7/10/20.C01/C51)
  ☆25Updated 5 months ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆59Updated 3 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆21Updated 6 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago