QIP 2012 emoticons (smiles) for qutIM 0.3-0.4 (assumption: light background of chat lines)

Special text converter for easy converting text to text of smiles

Amazon.de smiles redirect plugin for Chrome

Haskell library for chemistry

hacked code to bicluster molecules using rdkit and scikitlearn

Collection of data sets of molecules for a validation of properties inference

Grammar Variational Autoencoder for Smiles.

Tool for creating deep learning model for predicting properties of chemical compounds based on SMILES.

Employ Nextflow to run parallel computational chemistry tasks

A simple SMILES validator and parser using pyparsing

SMILES parser

SMILES parser and basic chemical structures

Repositório com uma lista de emoji do github

A feature engineering package for deep learning models, based on a SMILES representation of chemical compounds. Enables fast customization and testing of feature matrices.

Creative Technology

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

The BERT-based embedding model for SMILES molecule representation

A machine learning pipeline for the prediction of aqueous solubility of small chemical compounds is proposed. Pairs of SMILES chemical structures and experimental values of the solubility are used to learn a model. A Flask application reads the SMILES chemical structure of a new compound and predicts the solubility missing value in logS units.

R functionalites for ChemSpider's new API services

In this project at the Rostlab (TUM), I search for the best way to encode small molecules for deep learning applications. The basis are SMILES, therefore this is featurization of SMILES.