Alternatives and similar repositories for AI-Rex

Users that are interested in AI-Rex are comparing it to the libraries listed below

• grisoniFr / de_novo_design_RNN
  Code for "De novo molecular design with chemical language models"
  ☆13Updated 3 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆22Updated 2 years ago
• Lleyton-Ariton / molecule-generation
  Molecular SMILE generation with recurrent neural networks
  ☆20Updated 2 months ago
• seokhokang / reaction_yield_nn
  Uncertainty-aware prediction of chemical reaction yields with graph neural networks
  ☆24Updated 11 months ago
• NREL / polyID
  ☆16Updated 4 months ago
• arhamshah / SolubilityPrediction
  A web based application predicts water solubility of any given chemical compound known or unknown
  ☆13Updated 4 years ago
• SeonghwanSeo / DeepDL
  Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)
  ☆22Updated last month
• dkoes / MD2NMR
  NMR Chemical Shifts from Molecular Dynamics Simulation
  ☆13Updated 4 years ago
• slryou41 / reaction-gcnn
  Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
  ☆10Updated 4 years ago
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆31Updated last year
• SchifferLab / ROBUST
  Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.
  ☆14Updated 2 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆15Updated 11 months ago
• zinph / ChemX
  Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…
  ☆13Updated last year
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆36Updated last year
• iipharma / pharmamind-molminer
  PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…
  ☆25Updated 3 years ago
• ZimmermanGroup / ActiveTransfer
  ☆14Updated 3 years ago
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆13Updated 8 years ago
• tsa87 / semi-jtvae
  Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…
  ☆12Updated 2 years ago
• floWneffetS / tutorial_dcTMD
  Tutorial for the usage of the dcTMD approach and Langevin simulations employing the trypsin-benzamidine complex as example.
  ☆10Updated last year
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆15Updated 5 years ago
• dkoes / conformer_analysis
  ☆17Updated 2 years ago
• swansonk14 / chemprop-intro
  An introduction to machine learning for chemical property prediction
  ☆21Updated 6 years ago
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• sb-ncbr / ChargeFW2
  The core part of Atomic Charge Calculator II.
  ☆29Updated 2 weeks ago
• gmarshall33 / Optical-Chemical-Structure-Recognition
  Input- hand-drawn image of molecule... Output- SMILES format molecule name
  ☆16Updated 6 years ago