Alternatives and similar repositories for reaction-gcnn:

Users that are interested in reaction-gcnn are comparing it to the libraries listed below

• PatWalters / fragment_expansion
  Software tools for fragment-based drug discovery (FBDD)
  ☆27Updated 4 years ago
• vogt-m / ccbmlib
  Modeling Tanimoto distributions for RDKit
  ☆17Updated 5 years ago
• lucianlschan / Conformer-Geometry
  ☆12Updated 6 years ago
• PatWalters / interactive_plots
  Interactive plots with chemical structures
  ☆16Updated 5 years ago
• keiserlab / e3fp-paper
  3D molecular fingerprints (E3FP) paper repo
  ☆15Updated 4 years ago
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 2 years ago
• DrrDom / spci
  Tool for mining structure-property relationships from chemical datasets
  ☆16Updated 4 months ago
• oxpig / CoPriNet
  Deep learning for compound price prediction
  ☆19Updated 6 months ago
• truejulosdu13 / NiCOlit
  Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction
  ☆13Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆17Updated 3 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆40Updated 4 years ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆18Updated 4 months ago
• samplchallenges / SAMPL8
  Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges
  ☆23Updated 3 weeks ago
• nadinulrich / log_P_prediction
  ☆11Updated 3 years ago
• vfscalfani / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆34Updated last year
• LindeSchoenmaker / SMILES-corrector
  ☆25Updated 10 months ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆37Updated 11 months ago
• PatWalters / practicalcheminformatics
  ☆27Updated 3 years ago
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• zielesny / ErtlFunctionalGroupsFinder
  ErtlFunctionalGroupsFinder for CDK
  ☆18Updated last year
• ifyoungnet / ChemDes
  An integrated web-based platform for molecular descriptor and fingerprint computation
  ☆11Updated 8 years ago
• ljmartin / mmpbsa_from_openmm
  example demonstrating a free energy estimation starting from OFF and OpenMM
  ☆11Updated 4 years ago
• tsudalab / TSMD
  Tree Search Molecular Dynamics Simulation
  ☆10Updated 5 years ago
• RPirie96 / RGMolSA
  ☆33Updated last year
• mahendra-awale / medchem_moves
  ☆45Updated 4 years ago
• lithium0003 / JSME_ipywidget
  JSME Molecule Editor ipywidget for jupyter notebook
  ☆12Updated 2 years ago
• rdkit / UGM_2018
  2018 RDKit UGM
  ☆14Updated 6 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆28Updated 2 years ago