Alternatives and similar repositories for useful_rdkit_utils

Users that are interested in useful_rdkit_utils are comparing it to the libraries listed below

• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆222Updated this week
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆146Updated 2 years ago
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆201Updated this week
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆237Updated 2 months ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆214Updated 11 months ago
• MorganCThomas / MolScore
  An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…
  ☆194Updated last month
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆177Updated 3 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆243Updated 3 months ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆196Updated 7 months ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated last week
• HFooladi / GNNs-For-Chemists
  Implementations of different GNNs from scratch for chemists
  ☆144Updated 3 weeks ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆174Updated 5 years ago
• greglandrum / rdkit_blog
  RDKit related blog posts, notebooks, and data.
  ☆143Updated last week
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆90Updated 2 weeks 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…
  ☆207Updated 2 weeks ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆148Updated 8 months ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆255Updated last year
• openforcefield / protein-ligand-benchmark
  Protein-Ligand Benchmark Dataset for Free Energy Calculations
  ☆193Updated last year
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆145Updated 3 months ago
• CDDLeiden / DrugEx
  De Novo Drug Design with RNNs and Transformers
  ☆149Updated 8 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆113Updated 4 years 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…
  ☆82Updated 2 months ago
• MolecularAI / QSARtuna
  QSARtuna: QSAR model building with the optuna framework
  ☆136Updated 9 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆154Updated last week
• dockstring / dockstring
  A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…
  ☆173Updated 4 months ago
• Sulstice / Cheminformatics-Teaching-Material
  Resources, Code, and Other things I use to teach Cheminformatics.
  ☆165Updated 8 months ago
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆143Updated 2 months ago
• luancarvalhomartins / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆190Updated last year
• kochgroup / intro_pharma_ai
  A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
  ☆150Updated 2 weeks ago
• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆240Updated 2 years ago