A lightweight, fast pocket finder in Python.

Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series

an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets

An extremely fast Python package and project manager, written in Rust.

Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation

a free and open source speech synthesizer for Russian and other languages

A curated list of awesome Hatch plugins and resources

Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties

lwreg is a lightweight registration system for chemical registration and data storage.

A Euclidean diffusion model for structure-based drug design.

rdkit scripts making life easier

Structural similarity benchmark

SMILES reading benchmark

Небольшая серия уроков по работе с библиотекой aiogram

A Python package for data-mining the QM9 dataset

RDKit Tools for the IPython Notebook

The official sources for the RDKit library

A curated list of resources for machine learning for small-molecule drug discovery

An example of how to deploy Apache Airflow on Amazon ECS Fargate

Awesome Docker Compose samples

Домашка к курсу «Асинхронная архитектура» пятый поток

Full stack, modern web application generator. Using FastAPI, MongoDB as database, Docker, automatic HTTPS and more.