A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

Universal cheminformatics toolkit, utilities and database search tools

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 Knowledge Graph of Common Chemical Names to their Molecular Definition

A lightweight python-only library for reading and writing SMILES strings

Transformer based SMILES to IUPAC Translator

DeepSMILES - A variant of SMILES for use in machine-learning

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

The repository contains the network and the related scripts for encoder-decoder based Chemical Image Recognition

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT

Molecular Generation by Fast Assembly of SMILES Fragments

Draw molecules with plotly!

IUPAC SMILES+ Specification

pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/

PyTorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

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

3D diverse conformers generation using rdkit

chemical identifiers (CAS, PubChemID, SMILES,InChI, InChI keys, names) from text search

Hoylmoly DTU for Hoymiles MI and TSUN microinverter

Extract Molecular SMILES embeddings from language models pre-trained with various objectives architectures.