retrosynthesis

There are 7 repositories under retrosynthesis topic.

• kaist-amsg / LocalRetro

  Retrosynthesis prediction for organic molecules with LocalRetro

  machine-learningretrosynthesis
  Language:Python 81

• wangyu-sd / RetroExplainer

  RetroExplainer: A chemical knowledge and deep-leaning guided molecular assembly approach for retrosynthesis prediction with quantitative interpretability

  retrosynthesis
  Language:Python 63

• 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.

  retrosynthesissynthesis-routessynthesisorganic-chemistrycomputer-aided-drug-designcaspdatasets
  Language:Jupyter Notebook 45

• vsomnath / graphretro

  Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

  retrosynthesisgeometrygraph-neural-networkmachine-learningmoleculesneurips-2021
  Language:Python 45

• coleygroup / rxn-ebm

  Energy-based modeling of chemical reactions

  deep-learninggraph-neural-networkspytorchrerankingretrosynthesis
  Language:Python 29

• igashov / RetroBridge

  RetroBridge: Markov Bridge Model for Retrosynthesis Planning

  chemistrydrug-designgenerative-modelmachine-learningmarkov-chainretrosynthesis
  Language:Python 25

• reymond-group / MultiStepRetrosynthesisTTL

  Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

  biocatalysischemistryretrosynthesisretrosynthesis-reaction-pathwaysynthesistransformer-architecture
  Language:Python 17

• OptiMaL-PSE-Lab / EvalRetro

  A repository for evaluating single-step retrosynthesis algorithms

  benchmark-frameworkinterpretable-machine-learningpytorchretrosynthesis
  Language:Python 13

• n-yoshikawa / retrosynthesis_bot

  Twitter retrosynthesis bot

  twitterretrosynthesischeminformatics
  Language:Python 11

• rxn4chemistry / rxn-reaction-preprocessing

  Preprocessing of datasets of chemical reactions: standardization, filtering, augmentation, tokenization, etc.

  chemistryreactionsretrosynthesisrxnprocessingdata
  Language:Python 9

• pozzo-research-group / HEAD

  Supporting code for the "Autonomous retrosynthesis of gold nanoparticles via spectral shape matching" paper. DOI : 10.1039/D2DD00025C

  bayesian-optimizationdifferential-geometrymaterials-informaticsmaterials-scienceretrosynthesisself-driving-laboratories
  Language:Jupyter Notebook 7

• QuickLearner171998 / Retrosynthesis-Reaction-Pathway

  A web application to display the retrosynthetic reaction pathway using FLASK

  nmtflaskpytorchhtmlretrosynthesisretrosynthesis-reaction-pathwayreaction-predictionnmt-model
  Language:Python 7

• davidjtoomer / RetroCHEM

  A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.

  chemistrygraph-partitioningorganic-chemistryretrosynthesissmiles-strings
  Language:C++ 3

• bruceunx / aizynthfinder-deploy

  modify original aizynthfinder code for end-user

  retrosynthesisretrosynthesis-reaction-pathwayretrosynthetic-analysisaizynthfinder
  Language:Python 2

• bruceunx / AIChemst

  AIChemist 智能化学

  aichemistrypharmacyretrosynthesisaichemist
  Language:CSS 1

• neo-chem-synth-wave / ncsw-chemistry

  The NeoChemSynthWave: Chemistry project.

  chemical-compoundschemical-reactionschemoinformaticsrdchiralrdkitretrosynthesisretrosynthetic-analysischemical-synthesissynthesizabilitysynthetic-accessibilitysynthetic-complexity
  Language:Python 1

• Zhao-Group / ACERetro

  Asynchronous chemoenzymatic retrosynthesis

  aceretrochemoenzymaticretrosynthesissynthesis
  Language:Jupyter Notebook 1

• bruceunx / reactions-recommend-conditions

  modify from askcos context recommendition

  retrosynthesisretrosynthetic-analysissynthesis-condition
  Language:Python 0

• bruceunx / retroapi

  apiretrosynthesis
  Language:Jupyter Notebook 0