sitanshubhunia Goto Github PK

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)

docker-postgres-rdkit

The PostgreSQL image, just extended with the RDKit cartridge

find_sds

Find safety data sheet (SDS) for chemicals using their CAS numbers

gitsample

gt

heart-failure-prediction-and-deployment-with-flask-and-heroku

Cardiovascular diseases are the number 1 cause of death globally

introtodeeplearning

Lab Materials for MIT 6.S191: Introduction to Deep Learning

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.

localretro

Retrosynthesis prediction for organic molecules with LocalRetro

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.

molecular_fingerprint

Molecular Fingerprint

molssi-hub

MolSSI Container Hub for Computational Molecular Science

opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

pikachu

Python-based Informatics Kit for Analysing Chemical Units

qupkake

rdcanon

SMARTS sanitization

rdkit-build-helpers

Recipes to build RDKit artifacts (e.g., Java and C# libraries, NuGet packages) and some usage examples

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.

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).

sire

Sire Molecular Simulations Framework

sitanshubhunia

Config files for my GitHub profile.

smiles-to-iupac-translator

Transformer based SMILES to IUPAC Translator

testrepo

Test Repo