ROCS-Derived Features for Virtual Screening
This repository contains supporting code and data for http://arxiv.org/abs/1606.01822.
Calculating color components and color atom overlaps
- Install oe_utils:
python setup.py installorpython setup.py develop - See the PBS scripts in
paper/codefor usage examples
Data analysis
The data used for the analysis reported in http://arxiv.org/abs/1606.01822 is given in paper/data/data.tar.gz. To regenerate the data tables, run the following:
# Extract the data
tar -xzf paper/data/data.tar.gz
# Tanimoto data tables
for dataset in dude muv chembl; do
python paper/code/analysis.py \
--root data-tversky \
--dataset_file paper/data/${dataset}-datasets.txt \
--prefix ${dataset}
done
# Tversky data tables
for dataset in dude muv chembl; do
python paper/code/analysis.py \
--root data-tversky \
--dataset_file paper/data/${dataset}-datasets.txt \
--prefix ${dataset} \
--tversky
done
React
Typescript
Django
Laravel
Facebook
Microsoft
Google
Alibaba
D3
Tencent