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

Molecode presents molecules as code and enables LLMs to operate and reason on chemistry directly.

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"

Chemical intuition for surface science in a package.

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.

Python interface for Enhanced Monte Carlo (EMC)

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

Encoder-decoders for translating different chemical formats.

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

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

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

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

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

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

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

SMILES, SELFIES and Reaction SMILES augmentation using RDKit

Smilez is a simple compression library for SMILES strings.