Spaces:
Running
on
Zero
Running
on
Zero
Commit
·
586f664
1
Parent(s):
85d915b
Fix similarity threshold
Browse files
app.py
CHANGED
@@ -343,9 +343,9 @@ def _create_result_row(i, j, n, msdata, msdata_lib, sims, cos_sim, embs, calcula
|
|
343 |
'precursor_mz': msdata.get_prec_mzs(i),
|
344 |
'topk': n + 1,
|
345 |
'library_j': j,
|
346 |
-
'library_SMILES': smiles_to_html_img(smiles) if dreams_similarity
|
347 |
'library_SMILES_raw': smiles,
|
348 |
-
'Spectrum': spectrum_to_html_img(spec1, spec2) if dreams_similarity
|
349 |
'Spectrum_raw': su.unpad_peak_list(spec1),
|
350 |
'library_ID': msdata_lib.get_values('IDENTIFIER', j),
|
351 |
'DreaMS_similarity': dreams_similarity,
|
@@ -423,7 +423,7 @@ def _process_results_dataframe(df, in_pth, calculate_modified_cosine=False):
|
|
423 |
df = df.drop(columns=['DreaMS embedding', "SMILES", "Input Spectrum"])
|
424 |
df = df[df['Top k'] == 1].sort_values('DreaMS similarity', ascending=False)
|
425 |
df = df.drop(columns=['Top k'])
|
426 |
-
df = df[df["DreaMS similarity"]
|
427 |
|
428 |
# Add row numbers
|
429 |
df.insert(0, 'Row', range(1, len(df) + 1))
|
|
|
343 |
'precursor_mz': msdata.get_prec_mzs(i),
|
344 |
'topk': n + 1,
|
345 |
'library_j': j,
|
346 |
+
'library_SMILES': smiles_to_html_img(smiles) if dreams_similarity > SIMILARITY_THRESHOLD else None,
|
347 |
'library_SMILES_raw': smiles,
|
348 |
+
'Spectrum': spectrum_to_html_img(spec1, spec2) if dreams_similarity > SIMILARITY_THRESHOLD else None,
|
349 |
'Spectrum_raw': su.unpad_peak_list(spec1),
|
350 |
'library_ID': msdata_lib.get_values('IDENTIFIER', j),
|
351 |
'DreaMS_similarity': dreams_similarity,
|
|
|
423 |
df = df.drop(columns=['DreaMS embedding', "SMILES", "Input Spectrum"])
|
424 |
df = df[df['Top k'] == 1].sort_values('DreaMS similarity', ascending=False)
|
425 |
df = df.drop(columns=['Top k'])
|
426 |
+
df = df[df["DreaMS similarity"] > SIMILARITY_THRESHOLD]
|
427 |
|
428 |
# Add row numbers
|
429 |
df.insert(0, 'Row', range(1, len(df) + 1))
|