Alternatives and similar repositories for SMILES2PropertiesTransformer

Users that are interested in SMILES2PropertiesTransformer are comparing it to the libraries listed below

• JacksonBurns / fastsolv
  fastsolv python package, website, and paper code
  ☆38Updated 3 months ago
• MoleculeResolver / molecule-resolver
  Automagically resolve the best structure for molecules across several databases from identifiers
  ☆36Updated 2 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 8 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆14Updated 3 years ago
• NREL / m2p
  ☆35Updated 4 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 2 months ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• PodewitzLab / PyConSolv
  ☆25Updated 5 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆28Updated last year
• jidushanbojue / GraphRXN
  GraphRXN
  ☆30Updated 2 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆50Updated 7 months ago
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 2 weeks ago
• whitead / synspace
  Synthesis generative model
  ☆48Updated 7 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆46Updated last year
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• aspuru-guzik-group / kraken
  Code to compute electronic and steric features to create a database of ligands and their properties
  ☆18Updated 3 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆74Updated 6 months ago
• simonmb / fragmentation_algorithm
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆26Updated 2 months ago
• syngenta / linchemin
  Linked Chemical Information. LinChemIn is a Python toolkit that leverages the native connectivity of Chemical Reaction Data and provides …
  ☆44Updated 6 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆25Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated last year