Conversion between IUPAC names and SMILES chemical structures using context free grammars.

This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM

Natural Language Processing

chemical viewer

Extracting SMILE Structure and IUPAC Name of Drugs from PubChem using Drug Names

🧬🦠🧪 [research][wip] Library for working with DNA, RNA, and etc acids

⬢⬢⬢ Organizing and processing tables of chemical structures.

Robotic Process Automation Boilerplate Template for web controller systems

This a web app built using StreamLit that uses machine learning to predict bioactivity of molecules entered in SMILES format

Code for the paper "Exploring Data-Driven Chemical SMILES Tokenization Approaches to Identify Key Protein-Ligand Binding Moieties", published in Molecular Informatics

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A Python Framework for Integrating Classical and Quantum Mechanical Simulation Data, Experimental Data, and Cheminformatics into a Unified Predictive Engine for Macromolecular Design

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.

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Template to generate TMAP from SMILES

This project implements a high-performance lossless codec for SMILES strings, designed for efficient compression and decompression. It's compatible with CUDA and AMD's HIP framework

Classical cheminformatics and deep generative models

Special text converter for easy converting text to text of smiles