📈 Uptime monitor and status page for Suliman Sharif, powered by @upptime

Virtual chemistry simultaion. Visualization of the behavior of particles in two-dimensional and three-dimensional space.

Automating HPLC data analysis in Python

The Chemistry Development Kit

Wiswesser Line Notation Project

The Role of Model Architecture and Scale in Predicting Molecular Properties: Insights from Fine-Tuning RoBERTa, BART, and LLaMA

Jeremy Monat chemistry, cheminformatics software development portfolio

A very intuitive 2D chemical drawing tool

Generate Dose-Response Curves in Python

A C++ implementation of an OFDFT based molecular force field model.

Bacting is an open-source platform for chemo- and bioinformatics based on Bioclipse that defines a number of common domain objects and wraps common functionality, providing a toolkit independent, scriptable solution to handle data from the life sciences.

A Javascript cheminformatics toolkit.

The Chemistry Development Kit

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.

💊 Molecular informatics toolkit with integration of bioinformatics and cheminformatics tools for drug discovery

SIRIUS is a software for discovering a landscape of de-novo identification of metabolites using tandem mass spectrometry. This repository contains the code of the SIRIUS Software (GUI and CLI)

AIMS: Artificial Intelligence for Molecular Sciences

The official sources for the RDKit library

A computational chemistry tool kit including file handling and molecular manipulation tools.

A Knowledge Graph of Common Chemical Names to their Molecular Definition