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aizynthfinder

A tool for retrosynthetic planning

alfabet

Machine learning predictions of bond dissociation energy

autosynroute

chemoenzymaticsynthesis

Computer-assisted multistep chemoenzymatic retrosynthesis using a chemical synthesis planner

chemprop

Message Passing Neural Networks for Molecule Property Prediction

decimer.ai

This repository contains the code for https://decimer.ai

easifa

hyperopt

Distributed Asynchronous Hyperparameter Optimization in Python

icml18-jtnn

Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)

jsme-editor.github.io

monte-carlo-tree-search

Monte carlo tree search in python

neataptic

:rocket: Blazing fast neuro-evolution & backpropagation for the browser and Node.js

nfp

Keras layers for end-to-end learning on molecular structure.

ollama

Get up and running with Llama 3, Mistral, Gemma, and other large language models.

open-webui

User-friendly WebUI for LLMs (Formerly Ollama WebUI)

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

parrot

Implementation of reaction condition prediction with Parrot

pytorch_geometric

Geometric Deep Learning Extension Library for PyTorch

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

reinvent

retro_star

Retro*: Learning Retrosynthetic Planning with Neural Guided A* Search

retroprime

Code for Single-step Retrosynthesis model Retroprime

retrosim_enz

Enzymatic retrosynthesis by similarity

retrosynthesis-pathway-ranking

retroxpert

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping

screenshot-to-code

Drop in a screenshot and convert it to clean code (HTML/Tailwind/React/Vue)

suzukiconditions

Predicting conditions for Suzuki coupling

synnet

template-python-flask

The Flaskr template, configured for Gitpod (www.gitpod.io) to give you pre-built, ephemeral development environments in the cloud.