LoQI: Low Energy QM Informed Conformer Generation

fastsolv python package, website, and paper code

Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the Uni-Dock docking system. This repository is intended for use …

Machine learning workflows for the OpenADMET project

The open-source hub to build & deploy GPT/LLM Agents ⚡️

The Selenium for Chatbots - Bots Testing Bots

Antibody-Antigen Docking and Affinity Benchmark

[ICLR 2024] Domain-Agnostic Molecular Generation with Chemical Feedback

Curate datasets with ease.

Fast Molecular Property Prediction with mordredcommunity

Community-Maintained Version of mordred

ChEMBL database structure pipelines

CReM: chemically reasonable mutations framework

Everything to do with the Mur Ligase Project

MDProcessing is written in Python for pre and post processing of MD trajectories

RL-GraphINVENT is a platform for graph-based targeted molecular generation using graph neural networks and reinforcement learning. RL-GraphINVENT uses a Gated Graph Neural Network -based model fine…

DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Design

A simple tool for cloning from Sci-hub.

Molecular Processing Made Easy.

Protein Graph Library

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Official Repository for the Uni-Mol Series Methods

Synthetic Minority Over-Sampling Technique for Regression