2024-01-05
This is Marco's daily open-notebook.
Today is 2024.01.05
Notes
Todo today
Doing
Done
Todo on Monday 2024.01.08
Restart implementation of query of Classyfire. To do so I need to:
- look at test.py file. In the end I need only a list of the Inchi (max 1000 molecules per list from my dataframe, create chunks of 1000 molecules)
- once I have my list I need to do this
compound = "\\n".join(comp)to link them together. - Once they are linked I can use
structure_queryandget_resultsto get the results and then I'll use my self madefilter_dffunction to get the results in a dataframe - the files created today (Friday 05.01.2024) (
./data/molecules/classyfire/*should be deleted)