Repo for creating NSPDK features using EDeN in Docker with python2.
How create NSPDK descriptors:
$docker build -t nspdk_run .
$docker run --rm -v /abs/path/on/local/machine:/usr/src/code/ nspdk_run -i input_file.txt -c 3 -b 8 -o output_file.txt-i - input smi/txt-file. Input file structure: SMILES №1\n
-c - the complexity of the features extracted
-b - the number of bits that defines the feature space size: |feature space|=2^nbits
-o - output txt-file with nspdk descriptors. Output file structure: descriptor for str №1 \n