A fresh pull request to celebrate CW publication 😄
I worked on the issues that raised an error in the walk_conn_comp. For some reason some Inchis on the self.dbmatch dataframe presented irregularities so I added 3 lines of code in gnsp.py in the proteosafe class. They strip quotation marks in inchi data, drop lines with missing values in INCHI column and add the prefix "InChI=" where it's needed.
I tested the new version with this job that used to couse problems and now it seems ok: 964e82c7b66d45adaa9909e45c36c028
A fresh pull request to celebrate CW publication 😄 I worked on the issues that raised an error in the walk_conn_comp. For some reason some Inchis on the self.dbmatch dataframe presented irregularities so I added 3 lines of code in gnsp.py in the proteosafe class. They strip quotation marks in inchi data, drop lines with missing values in INCHI column and add the prefix "InChI=" where it's needed. I tested the new version with this job that used to couse problems and now it seems ok: 964e82c7b66d45adaa9909e45c36c028
Congrats and thank you for the paper.
toco's first round is on me