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