Pinned Repositories
adme-pred-py
Python implementation of common ADME properties.
AI4Green
ELN
ai_in_chemistry_workshop
ai_in_chemistry_workshop
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.
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).
what_do_mol_prop_look_like
What do molecular properties look like?
sitanshubhunia's Repositories
sitanshubhunia/rdcanon
SMARTS sanitization
sitanshubhunia/adme-pred-py
Python implementation of common ADME properties.
sitanshubhunia/AI4Green
ELN
sitanshubhunia/ai_in_chemistry_workshop
ai_in_chemistry_workshop
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/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/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/InChI
Main InChI repository
sitanshubhunia/introtodeeplearning
Lab Materials for MIT 6.S191: Introduction to Deep Learning
sitanshubhunia/iSIM
Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.
sitanshubhunia/LocalRetro
Retrosynthesis prediction for organic molecules with LocalRetro
sitanshubhunia/MOCCA-frontend
sitanshubhunia/molecular_fingerprint
Molecular Fingerprint
sitanshubhunia/MolGrapher
MolGrapher: Graph-based Visual Recognition of Chemical Structures
sitanshubhunia/molssi-hub
MolSSI Container Hub for Computational Molecular Science
sitanshubhunia/opsin
Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
sitanshubhunia/pikachu
Python-based Informatics Kit for Analysing Chemical Units
sitanshubhunia/pivottable
Open-source Javascript Pivot Table (aka Pivot Grid, Pivot Chart, Cross-Tab) implementation with drag'n'drop.
sitanshubhunia/Predict-Solubilities
sitanshubhunia/QupKake
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/RInChI
Repository of the IUPAC - RInChI group
sitanshubhunia/sire
Sire Molecular Simulations Framework
sitanshubhunia/Smiles-TO-iUpac-Translator
Transformer based SMILES to IUPAC Translator