This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
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Updated
Feb 1, 2022 - R
This scripts tries to predict the bioactivity of 131 compounds related to Aspartate Racemase enzyme with the aid of decision trees and SVM
Conversion between IUPAC names and SMILES chemical structures using context free grammars.
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
Extracting SMILE Structure and IUPAC Name of Drugs from PubChem using Drug Names
⬢⬢⬢ Organizing and processing tables of chemical structures.
chemical viewer
Issue tracker of the NBDSuite web app
Template to generate TMAP from SMILES
SDF2CSV is a web application developed using Flask and RDkit libraries. The purpose of this app is to convert the MOL data into SMILES and extract the data into a csv file.
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
An easy-to-use Deep Learning tool for Polypharmacy Side Effect prediction.
Wiswesser Line Notation Project
hacked code to bicluster molecules using rdkit and scikitlearn
Finding redundancies and similarities in SMILES datasets
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