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The official sources for the RDKit library
Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.
Reaction Decoder Tool (RDT)
3D flexible alignment of molecules.
See http://dx.doi.org/10.1039/C7SC04156J for more details
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Updated code for molecule generator REINVENT
Deep Reinforcement Learning for de-novo Drug Design
Retrosynthesis by template prediction (a la Segler and Waller)
RF-Score-VS binary
Python version of the amazing Reaction Mechanism Generator (RMG).
Name Reaction Ontology
Challenge details, inputs, and (eventually) results for the SAMPL7 series of challenges
PyMOL Plugin for displaying polar contacts
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 Python 3 library for building, manipulating, optimizing and designing molecules.
A cross-platform application for visualization of molecular databases.
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
AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina
From Jupyter notebooks to standalone web applications and dashboards
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.