zlatkojoncev Goto Github PK

ai4chem_course

EPFL CH-457 "AI for chemistry"

aizynthfinder

A tool for retrosynthetic planning

aizynthtrain

Tools to train synthesis prediction models

alphazerofromscratch

bottchscore

Calculate Böttcher score on small molecules (doi.org/10.1021/acs.jcim.5b00723)

chem_scanner

Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files

computer-vision-for-the-chemistry-lab

Use convolutional neural net to detect segment and classify material phases and vessels in chemistry lab and other setting involving materials in mostly transparent vessels

cs50.readthedocs.io

desp

Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search

fastbook

The fastai book, published as Jupyter Notebooks

machine-learning-specialization-coursera

Contains Solutions and Notes for the Machine Learning Specialization By Stanford University and Deeplearning.ai - Coursera (2022) by Prof. Andrew NG

megan

Code for "Molecule Edit Graph Attention Network: Modeling Chemical Reactions as Sequences of Graph Edits"

ml.school

Machine Learning School

mordred

a molecular descriptor calculator

multistepretrosynthesisttl

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

nanogpt

The simplest, fastest repository for training/finetuning medium-sized GPTs.

nn-zero-to-hero

Neural Networks: Zero to Hero

paroutes

Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.

practical-programming-in-chemistry

r-brics

Revised breaking of retrosynthetically interesting chemical substructures (r-BRICS) – a revised BRICS module based on rdKit that breaks ring structures and carbon chains

rdchiral

Wrapper for RDKit's RunReactants to improve stereochemistry handling

reaction_utils

Utilities for working with datasets of chemical reactions, reaction templates and template extraction.

reactiondataextractor2

This repo contains ReactionDataExtractor v.2 - software toolkit for extraction of information from chemical reaction schemes

retro_star

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

retroexplainer

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

rxnmapper

RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).

simpretro

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks