neo-chem-synth-wave/ncsw-data

The NeoChemSynthWave: Data project.

Language: Python - Size: 211 KB - Last synced at: 7 days ago - Pushed at: 8 days ago - Stars: 3 - Forks: 0

neo-chem-synth-wave/ncsw-chemistry

The NeoChemSynthWave: Chemistry project.

Language: Python - Size: 248 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 1 - Forks: 1

Arhs99/shallow-tree

Retrosynthetic analysis and scoring

Language: Python - Size: 252 KB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 0 - Forks: 0

Alsace08/RetroDiff

[AISTATS 2025] Code and Data Repo for Paper "RetroDiff: Retrosynthesis as Multi-stage Distribution Interpolation"

Language: Python - Size: 39.6 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

pozzo-research-group/HEAD

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

Language: Jupyter Notebook - Size: 14.8 MB - Last synced at: 11 days ago - Pushed at: about 1 year ago - Stars: 9 - Forks: 2

rxn4chemistry/rxn-reaction-preprocessing

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

Language: Python - Size: 6.77 MB - Last synced at: 11 days ago - Pushed at: over 1 year ago - Stars: 10 - Forks: 0

bruceunx/retroapi

Language: Jupyter Notebook - Size: 53.7 KB - Last synced at: about 2 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

bruceunx/AIChemst

AIChemist 智能化学

Language: CSS - Size: 7.58 MB - Last synced at: 7 days ago - Pushed at: 10 months ago - Stars: 0 - Forks: 0

deepbiolab/retrosynthesis-transformer

A TensorFlow-based Transformer model for predicting reactant molecules in retrosynthesis. This repository includes comprehensive tutorials for beginners to learn neural networks and TensorFlow, enabling users to build and understand advanced sequence-to-sequence models in computational chemistry.

Language: Jupyter Notebook - Size: 45 MB - Last synced at: 17 days ago - Pushed at: 7 months ago - Stars: 0 - Forks: 0

OptiMaL-PSE-Lab/EvalRetro

A repository for evaluating single-step retrosynthesis algorithms

Language: Python - Size: 142 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 13 - Forks: 2

reymond-group/MultiStepRetrosynthesisTTL

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

Language: Python - Size: 21.9 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 15 - Forks: 4

Zhao-Group/ACERetro

Asynchronous chemoenzymatic retrosynthesis

Language: Jupyter Notebook - Size: 359 MB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 1 - Forks: 1

kaist-amsg/LocalRetro

Retrosynthesis Prediction by Learning the Local Chemical Reactivity with Nonlocal Attention

Language: Jupyter Notebook - Size: 349 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 54 - Forks: 19

Laboratoire-de-Chemoinformatique/SynTool

Toolkit for chemical synthesis planning

Language: Jupyter Notebook - Size: 6.28 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

coleygroup/rxn-ebm

Energy-based modeling of chemical reactions

Language: Python - Size: 114 MB - Last synced at: 10 months ago - Pushed at: over 2 years ago - Stars: 28 - Forks: 7

igashov/RetroBridge

RetroBridge: Markov Bridge Model for Retrosynthesis Planning

Language: Python - Size: 4.09 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 0

QuickLearner171998/Retrosynthesis-Reaction-Pathway

A web application to display the retrosynthetic reaction pathway using FLASK

Language: Python - Size: 2.55 MB - Last synced at: 11 months ago - Pushed at: almost 5 years ago - Stars: 7 - Forks: 4

wangyu-sd/RetroExplainer

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

Language: Python - Size: 9.02 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 38 - Forks: 3

bruceunx/aizynthfinder-deploy

modify original aizynthfinder code for end-user

Language: Python - Size: 38.1 KB - Last synced at: about 2 months ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 1

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.

Language: Jupyter Notebook - Size: 232 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 37 - Forks: 14

vsomnath/graphretro

Learning Graph Models for Retrosynthesis Prediction (NeurIPS 2021)

Language: Python - Size: 20.5 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 29 - Forks: 11

n-yoshikawa/retrosynthesis_bot

Twitter retrosynthesis bot

Language: Python - Size: 19.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 10 - Forks: 3

davidjtoomer/RetroCHEM

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

Language: C++ - Size: 453 KB - Last synced at: about 2 years ago - Pushed at: almost 5 years ago - Stars: 2 - Forks: 3