VSFlow

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Newest RDKit version does not appear compatible (2024.03.1)

2

Hi! When setting up VSFlow in a new environment using both the environment.yml and later again with the manual set-up, I ran into this issue: ImportError: cannot import name 'Standardizer'...

Jdemolvanotterloo

hi, previously I can run the vsflow well after preparing the 3D shape database. the command line I used for shape screening: `!python ../vsflow shape -smi {query_smi} -d ../data/lib_53188_3d.vsdb -o...

MachineGUN001

bug

3

when I run vsflow in the miniconda, it shows: 'vsflow' not an internal or external command, nor is it a executable program or batch file

zhaohongyi2023

Error in preparedb when using chembl and -np

1

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...

asaltala

Error when running shape-based search

1

Hello, When I try to run the shape-based search using a test dataset, I keep having this error:  When I prepare my database, I used this command: `vsflow preparedb...

Kartinaa

Hello, how are you? When I try preparedb: vsflow preparedb -i test.csv -o test.vsdb -s -c -f ecfp -np 12 --boost it keeps in a bucle with this output: Gave...

chiquif23