ci-lab-cz / pharmd

MD pharmacophores and virtual screening
BSD 3-Clause "New" or "Revised" License
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problem with get_scores #9

Open sherifelsabbagh opened 3 months ago

sherifelsabbagh commented 3 months ago

it seems that pharmd installs psearch from the masters branch. so, when I did the get_scores, it said that "no module named psearch.database".

I tried to play around, and found that the psearch@gen_pharms branch has a database.py file which is not present in the masters branch, I took it and placed it in the psearch folder installed when installing Pharma.

However, the following message appears when trying to get scores using cca approach

return mod.open(file, flag, mode)

_dbm.error: [Errno 79] Inappropriate file type or format: 'compounds'

P.S. compounds is the name of the db file generated from prepare_db.py

and when I tried CHA approach,

File "parsers.pyx", line 838, in pandas._libs.parsers.TextReader.read_low_memory File "parsers.pyx", line 921, in pandas._libs.parsers.TextReader._read_rows File "parsers.pyx", line 983, in pandas._libs.parsers.TextReader._convert_column_data pandas.errors.ParserError: Too many columns specified: expected 3 and found 2