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Explainable Substructure Partition Fingerprint for Protein, Drug, and More (NeurIPS 19 LMRL Workshop)
The prune_stats
method considers the case when freq
is less than 0. The only spot where frequency is reduced is in update_pair_statistics
where frequency of neighboring pairs is reduced because of the merging.
However why could it be reduced to less than 0 given that changes
produced by replace_pair
reflects exactly which co-occurance of the merged pair is located in the original context?
Hi, I would like to know if there are any special considerations for marking the last character with </w>
since this will affect statistics of related pairs. Is it chemically inspired?
An example being C C O<\w>
won't match C O
by the given regex pattern r'(?<!\S)' + re.escape(first + ' ' + second) + r'(?!\S)'
Hi! I'm trying to generate my own ESPF fingerprint, hence I'm using the notebook generate_drug.ipynb in this repo.
Problem is that the text file chembl_seq.txt is missing. Can you upload it, please?
Hey @kexinhuang12345 hope you will be doing well I have a question below can you please guide me.
I want to create a substructure for DrugBank DB only what should be the value of frequency can you please guide me a little.
Best Regards Waqar Kaleem Khan
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