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

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

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

The official codebase of the paper "Chemical language modeling with structured state space sequence models"

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

Get chemical SMILES strings (structures) based on the CAS numbers or the names of the chemicals.

Chemical intuition for surface science in a package.

tools to perform group contribution (GC) identification, given the SMILES of a compound

Python interface for Enhanced Monte Carlo (EMC)

deep learning based prediction of structures and functional groups from MS/MS spectra

Variational Autoencoder (VAE)-based molecular SMILES string generator

Automatic Prediction of Molecular Properties Using Substructure Vector Embeddings within a Feature Selection Workflow

The official codebase for the paper "A Hitchhiker's Guide to Deep Chemical Language Processing for Bioactivity Prediction"

Encoder-decoders for translating different chemical formats.

Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.

11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA

De novo Drug Design via Binary Representations of SMILES for avoiding the Posterior Collapse Problem (BIBM 2021)

Smilez is a simple compression library for SMILES strings.

SMILES, SELFIES and Reaction SMILES augmentation using RDKit

The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"