#
Lists (9)
📊 analysis
7 repositories
⭐ cheminformatics
42 repositories
🔮 Future ideas
34 repositories
🌵 Just for fun
Interesting code. It may not necessary, but truely offer a lot fun.2 repositories
💡 molecular symmetry
methods to define the symmtry of a molecule6 repositories
📦 QM_tools
quantum chemistry tools24 repositories
👋 retrosynthesis
7 repositories
🍨 thermochem
solvation property, solubility6 repositories
Starred repositories
Parsers and algorithms for computational chemistry logfiles
A library for efficient similarity search and clustering of dense vectors.
Clean APIs for data cleaning. Python implementation of R package Janitor
Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
MDAnalysis is a Python library to analyze molecular dynamics simulations.
All Algorithms implemented in Python
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Collection of 'compound scripts' for use with the ORCA quantum chemistry software
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.
21 Lessons, Get Started Building with Generative AI
Learning in infinite dimension with neural operators.
Papers about explainability of GNNs
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
Packmol - Initial configurations for molecular dynamics simulations
A series of jupyter notebooks to help chemistry students learn python for analytical chemistry
overview of datasets for ML in chemistry
Code for the manim-generated scenes used in 3blue1brown videos
Message Passing Neural Networks for Molecule Property Prediction
Scientific Computing for Chemists with Python is a free book for teaching basic coding skills to chemists using Python, Jupyter notebooks, and the other Python software. This textbook teaches a var…
DeepMol: A Machine and Deep Learning Framework for Computational Chemistry