Error in preparedb when using chembl and -np

[asaltala]

Hi,

When I use the following line: vsflow preparedb -d chembl -o chembl_ecfp4 -f ecfp -np 6

it crashes right away with this error: Start: 04/12/2023, 11:48:13 Running in parallel mode on 6 threads Downloading database chembl ... Traceback (most recent call last): File "/home/andrea/anaconda3/envs/vsflow/bin/vsflow", line 6, in run.main() File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/site-packages/vslib/run.py", line 1560, in main args.func(args) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/site-packages/vslib/run.py", line 1167, in prep_db mols = read.req_chembl(args.nproc, pool) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/site-packages/vslib/read.py", line 18, in req_chembl r = urlopen("https://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/releases/chembl_28/chembl_28_chemreps.txt.gz", File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 214, in urlopen return opener.open(url, data, timeout) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 523, in open response = meth(req, response) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 632, in http_response response = self.parent.error( File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 561, in error return self._call_chain(*args) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 494, in _call_chain result = func(*args) File "/home/andrea/anaconda3/envs/vsflow/lib/python3.9/urllib/request.py", line 641, in http_error_default raise HTTPError(req.full_url, code, msg, hdrs, fp) urllib.error.HTTPError: HTTP Error 404: Not Found

Instead if i remove the -np flag it seems to go through with no errors.

I've also tested it with the pdb database instead of chemble with and without -np and it works fine. So could it be an issue with the chemble database servers?

Thanks a lot, Andrea

[zhaohongyi2023]

Hello Andrea,

I have installed vsflow, but when I run vsflow in the miniconda, it shows: 'vsflow' is not an internal or external command, nor is it a executable program or batch file. Could you please tell me how to address this issue? Thank you!

Hongyi