Alternatives and similar repositories for scikit-mol

Users that are interested in scikit-mol are comparing it to the libraries listed below

• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆212Updated this week
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆232Updated 5 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆215Updated 3 weeks ago
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆161Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆150Updated last year
• ingcoder / unomd
  Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.
  ☆179Updated 4 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆203Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆78Updated last year
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆95Updated this week
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆152Updated 2 weeks ago
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆116Updated 3 months ago
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆221Updated 8 months ago
• molecularinformatics / Computational-ADME
  ☆100Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆155Updated 2 years ago
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆159Updated 4 months ago
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆214Updated last year
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆259Updated last year
• JacksonBurns / chemeleon
  CheMeleon Descriptor-based Foundation Model
  ☆111Updated last month
• MolSSI-Education / iqb-2025
  This repository contains notebooks for the workshop Python for Cheminformatics-Driven Molecular Docking held on May 1, 2025 in collaborat…
  ☆89Updated 8 months ago
• molecularinformatics / roshambo
  ☆92Updated last year
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆169Updated last year
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆222Updated 2 weeks ago
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆161Updated this week
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆177Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆187Updated 2 weeks ago
• Exscientia / molflux
  A foundational package for molecular predictive modelling
  ☆94Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆229Updated 2 months ago
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆93Updated 2 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆112Updated 4 years ago
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆219Updated last week