Dani Setiawan's repositories
3Dmol.js
WebGL accelerated JavaScript molecular graphics library
aizynthfinder
A tool for retrosynthetic planning
alphafold
Open source code for AlphaFold.
biopython
Official git repository for Biopython (originally converted from CVS)
biosim4
Biological evolution simulator
bootstrap
The most popular HTML, CSS, and JavaScript framework for developing responsive, mobile first projects on the web.
CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
compchem-software-development
A primer on software development best practices for computational chemistry
cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
deeptime
Python library for analysis of time series data including dimensionality reduction, clustering, and Markov model estimation
DockStream
DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
e3nn
A modular framework for neural networks with Euclidean symmetry
explainx
Explainable AI framework for data scientists. Explain & debug any blackbox machine learning model with a single line of code. We are looking for co-authors to take this project forward. Reach out @ ms8909@nyu.edu
generative_agents
Generative Agents: Interactive Simulacra of Human Behavior
jupyter-dock
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
langflow
⛓️ Langflow is a UI for LangChain, designed with react-flow to provide an effortless way to experiment and prototype flows.
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
patent-reaction-extraction
Text mining of chemical reactions
pylj
Teaching Utility for Classical Atomistic Simulation.
pyscf
Python module for quantum chemistry
pyscreener
pythonic interface to virtual screening software
python-patterns
A collection of design patterns/idioms in Python
sktime
A unified framework for machine learning with time series
streamlit-component-template
Templates and example code for creating Streamlit Components
templatecorr
Hierarchical template correction for chemical reactions
torchdrug
A powerful and flexible machine learning platform for drug discovery