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Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc81d) and data augmentation strategies (https://doi.org/10.26434/chemrxiv.13286741).
Reaction Enumeration Using rdkit
CasVAE for molecule generation via reaction trees
A generative model for molecular generation via multi-step chemical reactions
A simple python package for drawing attractive chemical reaction energy level diagrams
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
A suite of packages and tools for mining chemical reactions from textual description.
A Python package for representing reaction networks and simulating their behaviors
Name Reaction Ontology
Read RXNORM database into an SQLite database within R
Simple Python package that generates reaction diagrams
An interactive python package for drawing chemical reaction energy level diagrams
Predicting reaction performance using machine learning
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
Methods to compute chemical similarity between two or more reactions and molecules. Depends upon 'rCDK' and 'fingerprint' for cheminformatics functionality.
Python package for handling chemical reactions based on RDKit.
A tool to help organic synthetic chemists in exploring, evaluating and planning synthesis of novel and known organic (and possibly organo-metallic) molecules.
A tool for Predicting Activity of anti-HBV Small Molecules
S3 Filesystem
Prediction of the binding specificity of transcription factors using support vector regression
Rapid Mapping-based Isoform Quantification from RNA-Seq Reads
The R package for high-dimensional Sparse Asymmetric LEast Squares
🐟 🍣 🍱 Highly-accurate & wicked fast transcript-level quantification from RNA-seq reads using selective alignment
SAMPL6 physicochemical property prediction challenge (logD, pKa and solubility)
Reference pKa calculations for the SAMPL6 pKa challenge
Reference pKa calculations for the SAMPL6 pKa challenge
Challenge details, inputs, and results for the SAMPL7 series of challenges
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.