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Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods
Aromatic stacking
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.
Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow
Message Passing Neural Networks for Molecule Property Prediction
CReM: chemically reasonable mutations framework
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by David Mobley.
Code accompanying The Evolutionary history of 2,658 cancers
fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scientific community willing to develop new scoring functions and extract pocket descriptors on a large scale level. fpocket is distributed as free open source software. If you are interested in integrating fpocket in an industrial setting and require official support, please contact Discngine (www.discngine.com).
Benchmarks for generative chemistry
Hypoxia associated molecular feature analysis
Hierarchical Generation of Molecular Graphs using Structural Motifs
Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)
INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
Workflows and tutorials for LongRead analysis with specific focus on Oxford Nanopore data
A mindmap summarising Machine Learning concepts, from Data Analysis to Deep Learning.
A roadmap connecting many of the most important concepts in machine learning, how to learn them and what tools to use to perform them.
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
Open Drug Discovery Toolkit
Peptide Virtual Screening Pipeline
Parallelized Open Babel & Autodock suite Pipeline
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
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.