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RF-Score-VS binary
Python version of the amazing Reaction Mechanism Generator (RMG).
Energy-based modeling of chemical reactions
Name Reaction Ontology
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
The official implementation of "Improving Antibody Humanness Prediction using Patent Data".
PyMOL Plugin for displaying polar contacts
SimilarityLab; a website for running molecular similarity and target prediction.
Transpile trained scikit-learn models to C, Java, JavaScript and others.
3D diverse conformers generation using rdkit
SMILES enumeration for QSAR modelling using LSTM recurrent neural networks
A Motif Hash Based Method for Matching Crosslinkers into Peptides and Proteins
A Python 3 library for building, manipulating, optimizing and designing molecules.
A cross-platform application for visualization of molecular databases.
Scripts to do docking, single virtual screening, and etc.
Public repository of chemistry aliases (aka "superatom") and SMILES expansions
teaching tmp
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
R code for toxFlow application
2017 RDKit UGM
Searching for structural similarities across billions of molecules in milliseconds
This repository is the source code for the Vernalis KNIME community contribution.
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina
From Jupyter notebooks to standalone web applications and dashboards
Voronota is a software tool for analyzing three-dimensional structures of biological macromolecules using the Voronoi diagram of atomic balls.
python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors
Semi-Structured Data to Linked Data
Zeobuilder is an extensible GUI-toolkit for molecular model construction.
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.