Alternatives and similar repositories for cheminformatics:

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

• jrwnter / cddd
  Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…
  ☆224Updated last year
• chembl / ChEMBL_Structure_Pipeline
  ChEMBL database structure pipelines
  ☆197Updated 4 months ago
• UCLCheminformatics / ScaffoldGraph
  ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…
  ☆173Updated 2 years ago
• pcko1 / Deep-Drug-Coder
  A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…
  ☆187Updated last year
• Acellera / moleculekit
  MoleculeKit: Your favorite molecule manipulation kit
  ☆209Updated 2 weeks ago
• chemosim-lab / ProLIF
  Interaction Fingerprints for protein-ligand complexes and more
  ☆380Updated 3 weeks ago
• coleygroup / molpal
  active learning for accelerated high-throughput virtual screening
  ☆171Updated 7 months ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆219Updated this week
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆112Updated last year
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆213Updated 3 weeks ago
• BioSystemsUM / DeepMol
  DeepMol: A Machine and Deep Learning Framework for Computational Chemistry
  ☆129Updated this week
• cbouy / mols2grid
  Interactive molecule viewer for 2D structures
  ☆216Updated last year
• bp-kelley / descriptastorus
  Descriptor computation(chemistry) and (optional) storage for machine learning
  ☆240Updated 2 months ago
• rxn4chemistry / rxnmapper
  RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…
  ☆296Updated 3 months ago
• NVIDIA / MegaMolBART
  A deep learning model for small molecule drug discovery and cheminformatics based on SMILES
  ☆152Updated last year
• MolecularAI / Reinvent
  ☆343Updated last year
• mattragoza / LiGAN
  Deep generative models of 3D grids for structure-based drug discovery
  ☆227Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆168Updated 3 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆129Updated last month
• MolecularAI / deep-molecular-optimization
  Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer
  ☆147Updated last year
• VirtualFlow / VFVS
  VirtualFlow for Virtual Screening
  ☆161Updated last month
• BenevolentAI / DeeplyTough
  DeeplyTough: Learning Structural Comparison of Protein Binding Sites
  ☆158Updated last year
• gnina / libmolgrid
  Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows
  ☆145Updated 3 months ago
• MolecularAI / ReinventCommunity
  ☆157Updated 2 years ago
• t7morgen / misato-dataset
  ☆188Updated 4 months ago
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 3 years ago
• rxn4chemistry / rxn4chemistry
  Python wrapper for the IBM RXN for Chemistry API
  ☆180Updated 7 months ago
• wjm41 / molplotly
  add-on to plotly which show molecule images on mouseover!
  ☆246Updated 9 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆154Updated 3 weeks ago
• baoilleach / deepsmiles
  DeepSMILES - A variant of SMILES for use in machine-learning
  ☆134Updated 3 years ago