Inconsistency between metabolites and predicted scores in ibuprofen

[michalispapadourakis]

Thank you for providing this tool to predict metabolites.

I am trying to extract the unique metabolites of ibuprofen together with the respected predicted scores. For this reason, I created a set of scripts called space.sh (to provide the scores and metabolites without spaces from "ibu_augoustos.txt"), and Extract_score_of_metabolites.py (this create a file like "ibuprofen_metabolites.csv" that reports the unique metabolites of ibuprofen (taken from "ibu_met_augoustos.csv") and extracts their scores from "ibu_augoustos.txt".

However, in the "ibuprofen_metabolites.csv" you can find that two unique metabolites ("CC(C)c1ccc(C(C)C(=O)OC2OC@HC@@HC@H[C@H]2O)cc1" and "CC(C)c1ccc(C(C)C(=O)O[C@@h]2OC@HC@@HC@H[C@H]2O)cc1") did not present any score. I also searched to the initial produced files from the tool but I was not able to find these two. Can you kindly help me with this issue?

Thank you in advance for your time and support.

ibu_augoustos.txt
ibu_met_augoustos.csv
Extract_score_of_metabolites.txt
transpose_copy.txt
space_copy.txt