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sitanshubhunia
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Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
Double-Ended Synthesis Planning with Goal-Constrained Bidirectional Search (NeurIPS 2024)
Materials for teaching computer-assisted retrosynthesis.
Simple RDKit molecule editor GUI using PySide
Rapid construction of chemical pipelines in interactive notebooks and cli usage
Top open source software from the top 50 pharmaceutical companies
🚀✨ Help beginners to contribute to open source projects
ai_in_chemistry_workshop
Open-source Javascript Pivot Table (aka Pivot Grid, Pivot Chart, Cross-Tab) implementation with drag'n'drop.
A Python package for processing molecules with RDKit in scikit-learn
MolGrapher: Graph-based Visual Recognition of Chemical Structures
The InChI-Web-Demo repository contains the code for the evaluation of InChIs out of chemical depictions in any browser for training and test purposes.
A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.
Finding organic reaction mechanism with reaction and mechanistic templates
Do you want integrate Chemaxon knime nodes in Jupyter Notebook. This repo contains the knime workflows, and jupyter notebooks that used for demonstration during #ChemAxon #UGM2022
💫 Industrial-strength Natural Language Processing (NLP) in Python
What can Large Language Models do in chemistry? A comprehensive benchmark on eight tasks
A flexible tool for defining the contents of 96 well plates.
CPSign - an open source modeling software made for QSAR, written in Java
QSARtuna: QSAR model building with the optuna framework