Alternatives and similar repositories for GNNs-For-Chemists

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

• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆81Updated last month
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆89Updated last month
• HoffOskar / ML_From_Scratch
  Creating machine learning algorithms from scratch
  ☆18Updated 3 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆173Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 6 months ago
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆77Updated 9 months ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆163Updated 7 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆195Updated last week
• DrugBud-Suite / CADD_Vault
  ☆51Updated 3 months ago
• ingcoder / dock-prep
  Pipeline converting PDB files to docking-ready PDBQT format
  ☆19Updated 2 months ago
• durrantlab / dimorphite_dl
  Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range
  ☆33Updated last week
• ingcoder / easy-md
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆143Updated 2 weeks ago
• paulrobustelli / CHEM101.6
  ☆125Updated last year
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆198Updated last week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆221Updated 3 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆192Updated last month
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆68Updated this week
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆125Updated last week
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆121Updated last month
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆110Updated last year
• schrodinger / public_binding_free_energy_benchmark
  The public versio
  ☆59Updated 2 years ago
• molecularinformatics / Computational-ADME
  ☆89Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆145Updated last year
• Gervasiolab / OpenBPMD
  ☆65Updated last year
• molecularinformatics / roshambo
  ☆81Updated 10 months ago
• PatWalters / TS
  Thompson Sampling
  ☆69Updated 2 months ago
• Aouidate / Chemoinformatics-compiliation
  In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them
  ☆32Updated 4 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆191Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago