Alternatives and similar repositories for G-BigSMILES

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

• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• NREL / m2p
  ☆35Updated 5 months ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆36Updated last year
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated 2 weeks ago
• olsenlabmit / BigSMILES
  An open-source effort towards accessible polymer data
  ☆41Updated 5 years ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated last month
• coleygroup / polymer-chemprop
  Message Passing Neural Networks for Molecule Property Prediction
  ☆49Updated 3 years ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• mjwen / bondnet
  A graph neural network for the prediction of bond dissociation energies for molecules of any charge.
  ☆66Updated 4 months ago
• RobinShannon / ChemDyME
  Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…
  ☆16Updated 4 years ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆52Updated 3 weeks ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆47Updated 2 weeks ago
• aspuru-guzik-group / MERMaid
  Multimodal aid for mining of chemical reactions from PDFs
  ☆32Updated 6 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆46Updated last year
• PodewitzLab / PyConSolv
  ☆26Updated 6 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆31Updated 3 years ago
• aspuru-guzik-group / Tartarus
  A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  ☆77Updated 8 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• whitead / synspace
  Synthesis generative model
  ☆48Updated 8 months ago
• sb-ncbr / ChargeFW2
  The core part of Atomic Charge Calculator II.
  ☆29Updated 3 weeks ago
• mrodobbe / Rxn-INSIGHT
  Analyzing chemical databases and predicting reaction conditions with cheminformatics
  ☆43Updated 5 months ago
• MSM-RAD-X-VMD-Plugin / PACKMOL-GUI
  An Integrated VMD Graphical User Interface for Molecular Packing
  ☆30Updated last year
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated last month
• duartegroup / cgbind
  metallocage construction and binding affinity calculations
  ☆16Updated 2 years ago
• PNNL-CompBio / ML_UVvisModels
  ☆14Updated last year