convert molecules to their ECFP4 fingerprint using rdkit
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Updated
Mar 16, 2017 - Python
convert molecules to their ECFP4 fingerprint using rdkit
Spectrophore technology with part of it in C++/Boost
Target Prediction and Similarity 2D&3D using Python scientific libraries
Tools for Processing Results from CellPainting Assay
hacked code to bicluster molecules using rdkit and scikitlearn
Analyzing Cell Painting results with Dask and Pandas - not yet ready for use by others
Collection of data sets of molecules for a validation of properties inference
Molecule Design using Monte Carlo Tree Search with Neural Rollout
docker-compose + JupyterNotebook + RDKit database cartridge + PostgreSQL
Container for easily running RDKit + Chem packages with Jupyter notebooks, in Python 3
"Auto-sklearn for chemistry" - train and run machine-learned classifiers for molecular classification tasks.
Variational Autoencoder for Molecules
Vapor pressure prediction using Keras
Align two, potentially different, molecules based on partial matches of substructures in UCSF Chimera
docker-compose + Django + RDKit database cartridge + PostgreSQL
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