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

⬢⬢⬢ Organizing and processing tables of chemical structures.

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

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

Variational Autoencoder (VAE)-based molecular SMILES string generator

Encoder-decoders for translating different chemical formats.

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

One-hot encoding for simple molecular-input line-entry system (SMILES) strings

Code to retrieve drugs against a desired target using the ChEMBL database API

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

All the codes used by team "SlytherinSeers" are available here.

Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.

SMILES converted into Graphs that contains atomic information, bonding informatics. Graphs considered as input for the NN to Predict Melting Pont of Liquid Crystals (LCs)

SMILES, SELFIES and Reaction SMILES augmentation using RDKit

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

This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"

Binary string classification of SMILES with an LSTM

Script developed to transform the amino acid smiles to one letter code for later analysis