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rxn_yield_context

rxn_yields

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).

rxnenumeration

Reaction Enumeration Using rdkit

rxnfp

rxngenerator

CasVAE for molecule generation via reaction trees

rxngenerator-1

A generative model for molecular generation via multi-step chemical reactions

rxnlvl

A simple python package for drawing attractive chemical reaction energy level diagrams

rxnmapper

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).

rxnminer

A suite of packages and tools for mining chemical reactions from textual description.

rxnnet

A Python package for representing reaction networks and simulating their behaviors

rxno

Name Reaction Ontology

rxnorm_to_sqlite

Read RXNORM database into an SQLite database within R

rxnpath

Simple Python package that generates reaction diagrams

rxnplot

An interactive python package for drawing chemical reaction energy level diagrams

rxnpredict

Predicting reaction performance using machine learning

rxnpredict-using-sklearn-python

rxnrep

Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.

rxnsim

Methods to compute chemical similarity between two or more reactions and molecules. Depends upon 'rCDK' and 'fingerprint' for cheminformatics functionality.

rxntools

Python package for handling chemical reactions based on RDKit.

rxnweaver

A tool to help organic synthetic chemists in exploring, evaluating and planning synthesis of novel and known organic (and possibly organo-metallic) molecules.

s2dv

A tool for Predicting Activity of anti-HBV Small Molecules

s3fs

S3 Filesystem

sabine

Prediction of the binding specificity of transcription factors using support vector regression

sailfish

Rapid Mapping-based Isoform Quantification from RNA-Seq Reads

sales

The R package for high-dimensional Sparse Asymmetric LEast Squares

salmon

🐟 🍣 🍱 Highly-accurate & wicked fast transcript-level quantification from RNA-seq reads using selective alignment

sampl6-physicochemical-properties

SAMPL6 physicochemical property prediction challenge (logD, pKa and solubility)

sampl6-reference-epik-calculations-old

Reference pKa calculations for the SAMPL6 pKa challenge

sampl6-reference-pka-calculations

Reference pKa calculations for the SAMPL6 pKa challenge

sampl7

Challenge details, inputs, and results for the SAMPL7 series of challenges