Alternatives and similar repositories for TUCAN:

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

• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆23Updated 3 weeks ago
• JelfsMaterialsGroup / stko
  A collection of molecular optimisers and property calculators for use with stk.
  ☆23Updated 2 months ago
• baoilleach / smizip
  An implementation of Roger Sayle's smizip algorithm for short string compression, like SMILES strings
  ☆11Updated 3 months ago
• lukasturcani / atomlite
  Store your chemical data in a single file!
  ☆12Updated last month
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• czodrowskilab / 5minfame
  ☆37Updated last year
• jensengroup / protonator
  Quick and dirty protonation
  ☆16Updated 2 years ago
• czodrowskilab / x-fp
  ☆16Updated last year
• NoahHenrikKleinschmidt / buildamol
  A fragment-based molecular assembly toolkit
  ☆32Updated this week
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆41Updated 4 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated 9 months ago
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆39Updated 8 months ago
• PodewitzLab / PyConSolv
  ☆22Updated 6 months ago
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆48Updated 2 months ago
• lamalab-org / MoleculeBind
  MoleculeBind is a machine-learning framework for chemistry, where we target unifying various molecular representations into one common la…
  ☆18Updated 3 weeks ago
• jensengroup / mbh_catalyst_ga
  Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
  ☆10Updated 9 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated last week
• greglandrum / aisem23
  Repository for the SCS Spring School on Digital Chemistry
  ☆20Updated 2 years ago
• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 5 years ago
• jensengroup / ESNUEL
  Estimating Nucleophilicity and Electrophilicity with Automated Quantum Chemistry-Based Computations of Methyl Affinities
  ☆11Updated 6 months ago
• MobleyLab / SolvationToolkit
  In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
  ☆32Updated 4 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆33Updated last year
• MDAnalysis / MDAnalysisData
  Access to data for workshops and extended tests of MDAnalysis.
  ☆17Updated 7 months ago
• hesther / templatecorr
  Hierarchical template correction for chemical reactions
  ☆14Updated 8 months ago
• dsvatunek / autoDIAS
  autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis
  ☆16Updated 3 years ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆20Updated 6 years ago