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[WIP] Fragdb proposal #39
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…nt SMILES strings.
…pport using a fragdb to index, fix fragment schema bugs
…d somewhat automated the SQL calls for fragdb
Just switched the implementation over to use dataclasses instead of the manual class definitions using After tuning, the overall performance is the same as the hand-written code. I also cleaned up the SQL code to make better use of the dataclass information, which helps reduce the amount of typing to convert SQL column names to local variable names to class instance names. |
…figuration places
… have a "-o" then create a name based on the input.
…, which is where it's actually used.
This is a work-in-progress to replace the JSON-Lines fragment file with SQLite-based file.
For full details see #37 .
mmpdb fragment
andmmpdb index
The current code needs another cleanup pass.
I will first investigate if using SQLAlchemy simplifies the tedious manual ORM of this work-in-progress.