Dockstring Dataset

This repo contains sample code to help download and extract the dockstring dataset. The dataset is hosted on Figshare at this link.

Downloading the dataset

The following shell commands can be used to download the whole dataset:

# Download whole dataset into a data directory and unzip it
mkdir -p data
wget https://figshare.com/ndownloader/articles/16511577/versions/1 -O data/data.zip
unzip data/data.zip -d data

# Decompress the poses with `unxz`
# The `-k` option keeps the original compressed file
for fname in data/*.sdf.xz ; do unxz -k $fname ; done

Tutorials

The following tutorials may be useful:

1. Loading the dataset with pandas
2. Loading and visualizing the docking poses with rdkit