Alternatives and similar repositories for ochem_predict_nn:

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

• connorcoley / rexgen_direct
  Template-free prediction of organic reaction outcomes
  ☆153Updated 5 years ago
• connorcoley / scscore
  ☆95Updated 4 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆170Updated 4 years ago
• connorcoley / retrosim
  ☆84Updated 7 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆156Updated last year
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆55Updated 4 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆225Updated 2 months ago
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆163Updated 3 weeks ago
• ASKCOS / ASKCOS
  Software package for computer aided synthesis planning
  ☆224Updated last year
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆137Updated last year
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆174Updated 3 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆77Updated 3 years ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆213Updated 3 weeks ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 2 weeks ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆84Updated last year
• oxpig / DeLinker
  ☆124Updated 2 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• stsouko / CGRtools
  CGRs, molecules and reactions manipulation
  ☆2Updated last year
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• Bibyutatsu / FastJTNNpy3
  AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …
  ☆49Updated 5 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆40Updated 4 years ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆101Updated 7 months ago
• PatWalters / useful_rdkit_utils
  Some useful RDKit functions
  ☆160Updated 2 weeks ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆227Updated 2 weeks ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆122Updated 7 months ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆105Updated 10 months ago