Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
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Updated
Aug 22, 2024 - Python
Bio-cheminformatics project in progress to predict small molecule inhibitory potential (IC50) against 11β-HSD1
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
All the codes used by team "SlytherinSeers" are available here.
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)
Drug discovery with ML and DL approach
A collections of basic autoencoders and Generative models for chemistry
⬢⬢⬢ Organizing and processing tables of chemical structures.
Assignment 6 for the FCB subject at UPF
Wiswesser Line Notation Project
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
Prediction of LogP from SMILES datasets of chemical molecules
Small web-app allowing interactive vizualization of how chemical string and files like SMILES, InChi and .mol/.sdf are created
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.
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
Code to retrieve drugs against a desired target using the ChEMBL database API
The official codebase of the paper "Deep Supramolecular Language Processing for Co-crystal Prediction"
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
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
This repository serves as a comprehensive toolkit for performing cheminformatics calculations in the context of drug discovery. It provides a range of algorithms, tools, and code snippets tailored to assist researchers and professionals working in the field of pharmaceuticals and drug development.
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