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Automatically get MMPs for a given data set #51
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When I hear "interactive" I think of a GUI. mmpdb is a command-line tool. mmpdb only accepts SMILES as input, not SDF or CSV. See There's a default cutting pattern so you don't need to specify one yourself. Use
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Hi @adalke, Thanks for your reply. Do you know once I get the resulting file, i.e.,
Best, |
In v3, the JSON lines format you quoted here for the fragmentations has been replaced by a SQLite database.
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@adalke Thank you for your help :) |
Hi authors,
I thought this tool can automatically find the MMPs from a group of molecules.
For example, if
mmpdb
is given a sdf, csv or smi file, it can generate a resulting file which has all the MMPs from the given file.However, when I read the paper, it seems that the user needs to provide user-defined cutting patterns. (the constants part in the paper)
Is
mmpdb
a interactive MMPs generation tool?Best,
PK
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