Alternatives and similar repositories for BigSMILES

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

• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• NREL / m2p
  ☆35Updated 5 months ago
• whitead / synspace
  Synthesis generative model
  ☆48Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆36Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• spiwokv / metadynminer
  Package for reading, analysis and visualization of metadynamics HILLS
  ☆38Updated 2 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 4 years ago
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆56Updated 2 weeks ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 3 weeks ago
• PodewitzLab / PyConSolv
  ☆25Updated 5 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• VlachosGroup / AIMSim
  A Python toolbox to work with molecular similarity
  ☆43Updated 3 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆25Updated 6 months ago
• khoivan88 / pka_lookup
  Python script to lookup pKa values
  ☆26Updated 3 months ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆60Updated 2 years ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆29Updated 11 months ago