Blood-brain barrier (BBB) predictor:
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: the molecule pass the BBB?
0: no
1: yes
-1: the molecular signature could not be calculated for this coumpound