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Showing results
Python 232 66 Updated Apr 15, 2025

MicrobeRX

Python 11 4 Updated Mar 24, 2025
Python 15 5 Updated Nov 25, 2024

add-on to plotly which show molecule images on mouseover!

Python 253 28 Updated Apr 10, 2024

Modelling the Language of Life - Deep Learning Protein Sequences

Python 119 12 Updated Sep 15, 2020

User friendly and accurate binder design pipeline

Python 592 129 Updated Jun 30, 2025

AI-powered ab initio biomolecular dynamics simulation

Python 525 67 Updated Feb 18, 2025

SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction

Python 199 19 Updated Jul 3, 2025
Jupyter Notebook 80 14 Updated Aug 23, 2024

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

Python 339 48 Updated Apr 17, 2024

A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.

Python 49 19 Updated May 7, 2025

Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.

Python 62 8 Updated Jan 13, 2025

An open library to work with pharmacophores.

Python 45 12 Updated Jul 6, 2023

A Knowledge Graph of Common Chemical Names to their Molecular Definition

Jupyter Notebook 164 21 Updated Jan 24, 2025

JSME Molecule Editor ipywidget for jupyter notebook

CSS 12 1 Updated Jul 5, 2025

Interactive molecule viewer for 2D structures

Python 220 31 Updated Dec 25, 2023

Molecular mass calculations.

Python 63 13 Updated Apr 14, 2025

Official Repository for the Uni-Mol Series Methods

Python 897 142 Updated May 29, 2025

RESTful API which serves as backend for tyo-nu/MINE-app

Python 6 Updated Dec 8, 2022

Cloud-based molecular simulations for everyone

Rich Text Format 437 122 Updated Jun 13, 2025

Official Python client for accessing ChEMBL API

Python 408 97 Updated Jan 26, 2025

Open source library to work with molecular systems

Python 13 3 Updated Jun 28, 2025

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

C++ 1,195 442 Updated Mar 4, 2025

An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.

Python 186 71 Updated Jul 6, 2023
点击 这是indexloc提供的php浏览器服务,不要输入任何密码和下载