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czodrowskilab / VSFlow

MIT License
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Error when running shape-based search #11

Open Kartinaa opened 5 months ago

Kartinaa commented 5 months ago

Hello,

When I try to run the shape-based search using a test dataset, I keep having this error: image

When I prepare my database, I used this command: vsflow preparedb -i test.smi -o test -s -c -np 6

And the command to run the shape-based search is this: vsflow shape -i 111.smi -d test.vsdb -o test_3Dsim -np 30

I'm not sure why this happens, and attached the test files I used for my task. Because I can not attach smi file, I converted them to txt file and attached them here. Really appreciate it if you could help me with this! 111.txt test.txt

Best, Bo

magyarc commented 2 weeks ago

Hello, I have the very same problem. Is there a solution for this? Could it be related to the RDKit incompatibility problem? With best regards, Csaba