unixjunkie Goto Github PK
Name: François Bérenger
Type: User
Company: The University of Tokyo
Bio: Chemoinformatician
Location: Japan
Name: François Bérenger
Type: User
Company: The University of Tokyo
Bio: Chemoinformatician
Location: Japan
Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows
WebGL accelerated JavaScript molecular graphics library
This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
Coming soon...
Chemoinformatics tool for ligand-based virtual screening
OFFICIAL: AnteChamber PYthon Parser interfacE
Training and prediction scripts for Chemprop models trained on ADMET datasets
Atoms In Molecules Neural Network Potential
A tool for retrosynthetic planning
Tools to train synthesis prediction models
the simple alchemistry library
backup of silicos-it's align-it-1.0.4
All Algorithms implemented in Python
Open source code for AlphaFold.
(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.
Collecting AMP MIC data from different sources, then running a GAN to output promising sequences
there is a Vina batch script in there that might be interesting
Course materials for "Applied AI for Materials Science and Engineering"
Argenomic is an illumination algorithm for optimization of small organic molecules.
an arithmetic compressor
mirror of https://bitbucket.org/harryjubb/arpeggio
Calculation of interatomic interactions in molecular structures
ANI-1 neural net potential with python interface (ASE)
Software package for computer aided synthesis planning
Atom-in-SMILES tokenizer for SMILES strings.
Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning
Maps atoms from reactants to products in a reaction.
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.