Pinned Repositories
adme-pred-py
Python implementation of common ADME properties.
AI4Green
ELN
aizynthfinder
A tool for retrosynthetic planning
biosimspace
An interoperable Python framework for biomolecular simulation.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
chemprop-Dkr
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
chemprop-IR
DECIMER-Java
Deep Learning for Chemical Image Recognition (DECIMER)
rdcanon
SMARTS sanitization
rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
sitanshubhunia's Repositories
sitanshubhunia/rdcanon
SMARTS sanitization
sitanshubhunia/adme-pred-py
Python implementation of common ADME properties.
sitanshubhunia/AI4Green
ELN
sitanshubhunia/aizynthfinder
A tool for retrosynthetic planning
sitanshubhunia/biosimspace
An interoperable Python framework for biomolecular simulation.
sitanshubhunia/chemprop
Message Passing Neural Networks for Molecule Property Prediction
sitanshubhunia/chemprop-Dkr
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
sitanshubhunia/chemprop-IR
sitanshubhunia/DECIMER-Java
Deep Learning for Chemical Image Recognition (DECIMER)
sitanshubhunia/docker-postgres-rdkit
The PostgreSQL image, just extended with the RDKit cartridge
sitanshubhunia/find_sds
Find safety data sheet (SDS) for chemicals using their CAS numbers
sitanshubhunia/gitsample
sitanshubhunia/gt
sitanshubhunia/matcher
Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over searching structure/activity relationships (SAR) derived from large datasets, and takes the form of an accessible web application with simple deployment. Matcher is built around the mmpdb platform.
sitanshubhunia/rxnmapper
RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chemistry grammar from unsupervised learning of chemical reactions" (https://advances.sciencemag.org/content/7/15/eabe4166).
sitanshubhunia/sitanshubhunia
Config files for my GitHub profile.
sitanshubhunia/testrepo
Test Repo
sitanshubhunia/Heart-Failure-Prediction-and-Deployment-with-Flask-and-Heroku
Cardiovascular diseases are the number 1 cause of death globally
sitanshubhunia/introtodeeplearning
Lab Materials for MIT 6.S191: Introduction to Deep Learning
sitanshubhunia/opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
sitanshubhunia/pikachu
Python-based Informatics Kit for Analysing Chemical Units
sitanshubhunia/rdkit-build-helpers
Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples
sitanshubhunia/RdkitTools
This GitHub repository contains tools and scripts for calculating molecular properties using RDKit, a powerful open-source library for computational chemistry. These tools can be used for in silico drug design, virtual screening, and other applications in medicinal chemistry.
sitanshubhunia/sire
Sire Molecular Simulations Framework
sitanshubhunia/Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator