prasannavd
A computational drug discovery researcher
Korea Institute of Science and TechnologySouth Korea
Pinned Repositories
AutoDock-Vina
AutoDock Vina
CH485---Artificial-Intelligence-and-Chemistry
CH485 - Artificial Intelligence and Chemistry
chem_tutorial_PatWalters
chembl_webresource_client
Official Python client for accessing ChEMBL API.
chemprop
Message Passing Neural Networks for Molecule Property Prediction
conan
Analysis of contacts in molecular dynamics trajectories
dgl-lifesci
Python package for graph neural networks in chemistry and biology
ECBS
ensemble evolutionary chemical binding similarity
FPSim2
Simple package for fast molecular similarity searches
gnina
A deep learning framework for molecular docking
prasannavd's Repositories
prasannavd/dgl-lifesci
Python package for graph neural networks in chemistry and biology
prasannavd/ProLIF
Protein-Ligand Interaction Fingerprints
prasannavd/AutoDock-Vina
AutoDock Vina
prasannavd/rdkit-blog
prasannavd/torchdrug
A powerful and flexible machine learning platform for drug discovery
prasannavd/teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
prasannavd/chem_tutorial_PatWalters
prasannavd/ReinventCommunity
prasannavd/chembl_webresource_client
Official Python client for accessing ChEMBL API.
prasannavd/OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
prasannavd/chemprop
Message Passing Neural Networks for Molecule Property Prediction
prasannavd/gnina
A deep learning framework for molecular docking
prasannavd/Reinvent
prasannavd/workshop-PatWalters
prasannavd/py4chemoinformatics
Python for chemoinformatics
prasannavd/pharmd
MD pharmacophores and virtual screening
prasannavd/resources_Cheminformatics
A Highly Opinionated List of Open Source Cheminformatics Resources
prasannavd/introduction_to_ml_with_python
Notebooks and code for the book "Introduction to Machine Learning with Python"
prasannavd/FPSim2
Simple package for fast molecular similarity searches
prasannavd/CH485---Artificial-Intelligence-and-Chemistry
CH485 - Artificial Intelligence and Chemistry
prasannavd/conan
Analysis of contacts in molecular dynamics trajectories
prasannavd/sklearn_tutorial
Materials for my scikit-learn tutorial
prasannavd/ECBS
ensemble evolutionary chemical binding similarity