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
  ☆151Updated 5 years ago
• connorcoley / scscore
  ☆94Updated 4 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆66Updated 5 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆154Updated last year
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆166Updated 4 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆89Updated 4 years ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆81Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆154Updated 5 months ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆135Updated last year
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆123Updated 5 months ago
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆56Updated 4 years ago
• jrwnter / mso
  Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…
  ☆76Updated 3 years ago
• connorcoley / retrosim
  ☆85Updated 6 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 7 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆86Updated 3 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆79Updated 3 years ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆96Updated last week
• MobleyLab / FreeSolv
  Experimental and calculated small molecule hydration free energies
  ☆112Updated 2 years ago
• MCompChem / fep-benchmark
  Benchmark set for relative free energy calculations.
  ☆103Updated 8 months ago
• ardigen / mol-cycle-gan
  Mol-CycleGAN - a generative model for molecular optimization
  ☆75Updated 5 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆64Updated last year
• ETHmodlab / virtual_libraries
  Supporting code for the paper «Generative molecular design in low data regimes»
  ☆65Updated 3 years ago
• wengong-jin / chemprop
  Chemical Property Prediction with Graph Convolutional Networks
  ☆60Updated 4 years ago
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆86Updated 3 months ago
• DrrDom / crem
  CReM: chemically reasonable mutations framework
  ☆214Updated last month
• rdkit / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆221Updated 2 weeks ago
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆208Updated last year
• rxn4chemistry / rxnfp
  Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…
  ☆170Updated 3 years ago
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆134Updated last month
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆96Updated 5 months ago