In order to create the image and run the container:

Go to the singularity folder

cd singularity

Build the image

sudo singularity build BBBpredictor.sif BBBpredictor.def

You're ready to run the container as any executable on the example input file provided in the singularity/TEST folder

./BBBpredictor.sif ../TEST/test_file_2.tsv

It can also be run using the singularity run command:

singularity run BBBpredictor.sif ../TEST/test_file_2.tsv

Usage:

Blood-brain barrier (BBB) predictor:
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Classifier that will predict if a chemical coumpound will pass the Blood-brain barrier.
SBNB lab (IRB Barcelona) - Nov 2020.

USAGE: BBBpredictor myfile.tsv [SMILES or INCHI]

Where myfile.tsv is an input text file that contains two columns separated by TABS.
COLUMN 1: compound unique id (ex:1 or a molecule name without tab characters inside).
COLUMN 2: compound SMILES string.

NOTE: The default format is SMILES and can be set to InChI if the second argument INCHI is provided.
NOTE: Lines starting with '#' as well as empty lines are ignored.

OUTPUT: tsv file containing the prediction for each compound.

PREDICTION LEGEND: passes the BBB?
0: no
1: yes
-1: the molecular signature could not be calculated for this coumpound