One-hot encoding for simple molecular-input line-entry system (SMILES) strings
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Updated
Aug 2, 2023 - Python
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)
A collections of basic autoencoders and Generative models for chemistry
⬢⬢⬢ Organizing and processing tables of chemical structures.
Prediction of Henry’s Law Constants using descriptors calculated from simple molecular representations
Assignment 6 for the FCB subject at UPF
Prediction of LogP from SMILES datasets of chemical molecules
Wiswesser Line Notation Project
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
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
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.
A web application to track the kinase research done by the SGC.
Training pre-trained BERT language model on molecular SMILES from the Molecule Net benchmark by leveraging mixup and enumeration augmentations.
A command-line tool for simple, single-step retrosynthetic reaction prediction using graph partitioning.
Script developed to transform the amino acid smiles to one letter code for later analysis
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