Alternatives and similar repositories for reaction_prediction_seq2seq

Users that are interested in reaction_prediction_seq2seq are comparing it to the libraries listed below

• connorcoley / retrosim
  ☆84Updated 7 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆163Updated last year
• connorcoley / scscore
  ☆97Updated 4 years ago
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆87Updated 2 years ago
• MolecularAI / PaRoutes
  Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.
  ☆75Updated 10 months ago
• MolecularAI / Lib-INVENT
  ☆57Updated 2 years ago
• cieplinski-tobiasz / smina-docking-benchmark
  ☆73Updated 2 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆84Updated 3 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆64Updated 4 years ago
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆80Updated last year
• liutairan / eMolFrag
  eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
  ☆49Updated 4 years ago
• bigchem / synthesis
  Contains results and data from Augmented Transformer article
  ☆38Updated 4 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆92Updated 5 years ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆84Updated last year
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆42Updated 5 years ago
• undeadpixel / reinvent-scaffold-decorator
  A SMILES-based encoder-decoder architecture for molecular scaffold decoration
  ☆80Updated 5 years ago
• oxpig / DeLinker
  ☆126Updated 2 years ago
• coleygroup / Graph2SMILES
  ☆57Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆75Updated last year
• oxpig / DEVELOP
  ☆56Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆88Updated 3 months ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆79Updated 4 years ago
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆77Updated 2 years ago
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆119Updated 2 years ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆62Updated 2 months ago
• rdkit / benchmarking_platform
  ☆28Updated 2 years ago
• jaechanglim / GGM
  graph generative model for molecule
  ☆39Updated 5 years ago
• otori-bird / retrosynthesis
  ☆69Updated last year
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆78Updated last year
• ETHmodlab / BIMODAL
  Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).
  ☆51Updated 5 years ago