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Python interface for the RCSB search API.
A script to run structural alerts using the RDKit and ChEMBL
RNA Data (RDAT) read/write scripts
Wrapper for RDKit's RunReactants to improve stereochemistry handling
Simple RDKit molecule editor GUI using PySide
Dimension Reduction and Estimation Methods
An R package to calculate pairwise distances
Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.
⚛️ RDKit Python Wheels on PyPi. 💻 pip install rdkit
rdkit scripts making life easier
Parallel K-NN intra- inter- similarity analysis for EFCP/GOBBI compound fingerprints
pains filter using rdktit
rdkit总结与实践
rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)
Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive modeling
mirror of https://sourceforge.net/projects/rdock/
RDP Wrapper Library
Optimized version of the Reaction Decoder Tool (RDTool)
Code for our paper Re-balancing Variational Autoencoder Loss for Molecule Sequence Generation.
R interface to Google re2 (C++) regular expression engine
Hackmed 2021 Entry: Finding possible synthesis pathway routes for drugs in a shortage due to COVID 19
Chainer implementation of Graph Neural Networks for the Prediction of Substrate-Specific Organic Reaction Conditions
organic chemistry reaction prediction using NMT
Code for training machine learning model for reaction condition prediction
Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions
A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
Reaction Decoder Tool (RDT) - Atom Atom Mapping Tool
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.