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rdkit / mmpdb

A package to identify matched molecular pairs and use them to predict property changes.
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How to know the number of pairs & rules from generated .mmpdb file? #10

Closed chengthefang closed 5 years ago

chengthefang commented 5 years ago

Hi all,

I would like to know if there is a function to show the number of pairs & rules from already generated .mmpdb file. Previously, once I generated the .mmpdb database, the information of the number of pairs and rules is shown on the screen. But I would like to review these information without regenerating the database.

Appreciate if anyone else can help me figure a way out.

Thanks, Cheng

adalke commented 5 years ago

Use mmpdb list. See mmpdb list --help for examples.

chengthefang commented 5 years ago

@adalke Thanks, Andrew. That works!