ale94mleon Goto Github PK
Name: Alejandro Martínez-León
Type: User
Company: Universität des Saarlandes
Location: Germany
Name: Alejandro Martínez-León
Type: User
Company: Universität des Saarlandes
Location: Germany
Just a repo to play around with AI in drug design
My personal website
Stochastic Conformation Analysis at semi empirical level with ab initio refinement
AutoDock Vina
binding free energy estimator 2
Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week
Github Action to deploy conda package to Anaconda repository
CReM: chemically reasonable mutations framework
Dask tutorial
A list of databases, datasets and books/handbooks where you can find materials properties for machine learning applications.
Software tools for fragment-based drug discovery (FBDD)
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
Random Acceleration Molecular Dynamics in GROMACS
A simple template for a Python project
Portfolio of Captian Jack Sparrow. Template to create Portfolio webpage
Python implementations of the k-modes and k-prototypes clustering algorithms, for clustering categorical data
MD trajectory analysis using protein-ligand Interaction Fingerprints
moldrug (AKA mouse) is a python package for drug-oriented optimization on the chemical space
Group of scripts to automate pipelines during my PhD in Computational Biophysics
Molecular force field parametrization tool
Protein-Ligand Interaction Fingerprints
pains filter using rdktit
Conformational search with RDKit.
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Stochastic search algorithms using python multiprocessing
Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative
Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.