Alternatives and similar repositories for rdkit-pypi

Users that are interested in rdkit-pypi are comparing it to the libraries listed below

• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆153Updated last month
• datamol-io / molfeat
  molfeat - the hub for all your molecular featurizers
  ☆218Updated 4 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆147Updated 2 years ago
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆193Updated last month
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆227Updated last month
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆176Updated 5 years ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆85Updated last week
• pckroon / pysmiles
  A lightweight python-only library for reading and writing SMILES strings
  ☆157Updated last month
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆187Updated 3 years ago
• choderalab / perses
  Experiments with expanded ensembles to explore chemical space
  ☆193Updated 8 months ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆227Updated last month
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆198Updated 8 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆125Updated last month
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆224Updated this week
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆256Updated last year
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 5 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆187Updated 2 years ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆117Updated 2 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆149Updated 9 months ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆133Updated 8 months ago
• ur-whitelab / exmol
  Explainer for black box models that predict molecule properties
  ☆338Updated 5 months ago
• whitead / molcloud
  Make a bunch of molecules
  ☆96Updated 10 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆203Updated 3 weeks ago
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆223Updated last month
• basf / MolPipeline
  A Python package for processing molecules with RDKit in scikit-learn
  ☆206Updated this week
• EBjerrum / rdeditor
  Simple RDKit molecule editor GUI using PySide
  ☆161Updated 9 months ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆180Updated 4 months ago
• AstexUK / ESP_DNN
  A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces
  ☆91Updated 2 years ago
• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆102Updated 5 months ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆190Updated 4 years ago