Alternatives and similar repositories for rxn-chemutils

Users that are interested in rxn-chemutils are comparing it to the libraries listed below

• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 5 years ago
• Academich / reagents
  Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.
  ☆29Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆31Updated 3 years ago
• reymond-group / CASP-and-dataset-performance
  Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
  ☆48Updated 4 years ago
• ZimmermanGroup / ActiveTransfer
  ☆15Updated 3 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆77Updated 7 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• yanfeiguan / reactivity_predictions_substitution
  Platforms to predict reactivity for substitution reactions.
  ☆21Updated 4 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆35Updated last year
• rxn4chemistry / OpenNMT-py
  RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch
  ☆26Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆32Updated 3 years ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆50Updated 3 years ago
• dehaenw / ECFPinvert
  Algorithmic inversion of extended connectivity fingerprints (ECFP)
  ☆24Updated last year
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆66Updated last year
• moyiming1 / Retrosynthesis-pathway-ranking
  ☆23Updated 5 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• czodrowskilab / 5minfame
  ☆38Updated 2 years ago
• suneelbvs / rdkit_tutorials
  rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
  ☆36Updated 3 months ago
• duaibeom-zz / MolFinder
  ☆17Updated 4 years ago
• rxn4chemistry / smiles2actions
  Action sequence prediction for arbitrary chemical equations
  ☆26Updated 4 years ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆66Updated last year
• whitead / synspace
  Synthesis generative model
  ☆48Updated 8 months ago
• Coughy1991 / Reaction_condition_recommendation
  Code for training machine learning model for reaction condition prediction
  ☆47Updated 5 years ago
• RPirie96 / RGMolSA
  ☆35Updated last year
• MolecularAI / aizynthtrain
  Tools to train synthesis prediction models
  ☆29Updated last year
• gfm-collab / chemprop-IR
  ☆29Updated 4 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆56Updated last month
• UA-Libraries-Research-Data-Services / CSN_tutorial
  Jupyter Notebook Tutorials for Creating Chemical Space Networks
  ☆38Updated 2 years ago
• jensengroup / GB-GM
  Graph-based generative model
  ☆26Updated last week
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆84Updated last month