smiles topic
chemicalx
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
Indigo
Universal cheminformatics toolkit, utilities and database search tools
deepsmiles
DeepSMILES - A variant of SMILES for use in machine-learning
Molecules_Dataset_Collection
Collection of data sets of molecules for a validation of properties inference
global-chem
A Knowledge Graph of Common Chemical Names to their Molecular Definition
pysmiles
A lightweight python-only library for reading and writing SMILES strings
DECIMER-Image-to-SMILES
The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition
Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator
neuraldecipher
Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures" by Tuan Le, Robin Winter, Frank Noé and Djork-Arné Clevert
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"...