Search by SMILES of interest and highlight Scaffolds (Rs)

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

Assignment 6 for the FCB subject at UPF

⬢⬢⬢ Organizing and processing tables of chemical structures.

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

Wiswesser Line Notation Project

Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1

A Variational Autoencoder in Google Colab to generate and visualize novel molecular structures for potential drug discovery applications, using the QM9 dataset and SMILES representation.

Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.

Python interface for Enhanced Monte Carlo (EMC)

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

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

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

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

Variational Autoencoder (VAE)-based molecular SMILES string generator

Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created

Drug discovery with ML and DL approach

A collections of basic autoencoders and Generative models for chemistry

Encoder-decoders for translating different chemical formats.

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