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
  ☆159Updated 6 years ago
• connorcoley / scscore
  ☆107Updated 4 years ago
• doylelab / rxnpredict
  Predicting reaction performance using machine learning
  ☆58Updated 5 years ago
• pandegroup / reaction_prediction_seq2seq
  ☆65Updated 5 years ago
• reymond-group / RAscore
  Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning
  ☆90Updated 4 years ago
• playmolecule / ligdream
  Novel molecules from a reference shape!
  ☆83Updated last year
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆117Updated 2 months ago
• connorcoley / retrosim
  ☆85Updated 7 years ago
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆175Updated 5 years ago
• connorcoley / rdchiral
  Wrapper for RDKit's RunReactants to improve stereochemistry handling
  ☆177Updated 2 years ago
• undeadpixel / reinvent-randomized
  Recurrent Neural Network using randomized SMILES strings to generate molecules
  ☆93Updated 5 years ago
• jensengroup / GB_GA
  Graph-based genetic algorithm
  ☆91Updated 4 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆107Updated 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…
  ☆81Updated 4 years ago
• PatWalters / rd_filters
  A script to run structural alerts using the RDKit and ChEMBL
  ☆149Updated 2 years ago
• aspuru-guzik-group / stoned-selfies
  This repository contains code for the paper: Beyond Generative Models: Superfast Traversal, Optimization, Novelty, Exploration and Discov…
  ☆131Updated last year
• reymond-group / mhfp
  Molecular MHFP fingerprints for cheminformatics applications
  ☆93Updated 2 years ago
• connorcoley / conv_qsar_fast
  ☆49Updated 8 years ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• keiserlab / e3fp
  3D molecular fingerprints
  ☆134Updated 8 months ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆76Updated 2 years ago
• aspuru-guzik-group / ORGANIC
  Code repo for optimizing distributions of molecules.
  ☆129Updated 6 years ago
• MolecularAI / pysmilesutils
  Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)
  ☆83Updated last year
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆93Updated 7 months ago
• Mishima-syk / psikit
  psi4+RDKit
  ☆102Updated 5 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆109Updated last month
• Xundrug / MolGpKa
  The graph-convolutional neural network for pka prediction
  ☆89Updated last year
• isayevlab / Auto3D_pkg
  Auto3D generates low-energy conformers from SMILES/SDF
  ☆181Updated 5 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆49Updated 2 years ago