mmpdb
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rdkit
A package to identify matched molecular pairs and use them to predict property changes.
Hi, I've built my MMP database for a set of compounds but am struggling to generate the output I would like. My use case is a pretty typical one, finding...
I don't know how to use SQL to get the table of all rules in the mmpdb file, as well as the number of pairs, and statistics for each rule....
This fixes an issue seen where unitialized ring systems confuse the fragmentor, that leads to errors in processing.
I would like these two molecules to be identified as double-cut matched pairs (e.g. with exocyclic fragmentation):  The larger molecule has ```[*:1]C[*:2]``` as the linker, which is fine: ```...
This may be related to #54 but it isn't limited to unexpected results with double cuts. After updating to the released V3, my results changed and I can't make sense...
