A web application to track the kinase research done by the SGC.
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Updated
Mar 5, 2023 - Java
A web application to track the kinase research done by the SGC.
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
This Streamlit app allows you to search for the most "druglike" molecules basing on the "Rule of five"
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)
deep learning based prediction of structures and functional groups from MS/MS spectra
Encoder-decoders for translating different chemical formats.
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
Code to retrieve drugs against a desired target using the ChEMBL database API
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.
Taffi component increment theory used to predict enthalpy of formation, standard entropy and heat capacity.
Assignment 6 for the FCB subject at UPF
A transformer-based molecular optimization framework. Optimize any molecule using an arbitrary scoring function while maintaining its integrity and purpose.
Script developed to transform the amino acid smiles to one letter code for later analysis
Prediction of LogP from SMILES datasets of chemical molecules
Python codes of ASCII Text Based Chemical Structure Tuner (ACST): String Reversal Mechanism for SMILES Notation.
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
SMILES, SELFIES and Reaction SMILES augmentation using RDKit
All the codes used by team "SlytherinSeers" are available here.
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