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Rtwindow snap fix #895

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Rtwindow snap fix #895

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faee005
feat: matching inchikey prefix used as rule for get_similar_compounds…
bkieft-usa Aug 27, 2024
62a2b1f
Merge pull request #894 from biorack/main
bkieft-usa Aug 27, 2024
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6 changes: 5 additions & 1 deletion metatlas/plots/dill2plots.py
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Original file line number Diff line number Diff line change
Expand Up @@ -865,13 +865,17 @@ def get_similar_compounds(self, use_labels=True):
out = []
cid_mz_ref = cid.mz_references[0].mz
cid_mass = cid.compound[0].mono_isotopic_molecular_weight
cid_inchikey_prefix = cid.compound[0].inchi_key.split('-')[0]
for compound_iter_idx, _ in enumerate(self.data[0]):
cpd_iter_id = self.data[0][compound_iter_idx]['identification']
if len(cpd_iter_id.compound) == 0 or is_remove(ma_data.extract(cpd_iter_id, ["ms1_notes"])):
continue
mass = cpd_iter_id.compound[0].mono_isotopic_molecular_weight
mz_ref = cpd_iter_id.mz_references[0].mz
if (mz_ref-0.005 <= cid_mz_ref <= mz_ref+0.005) or (mass-0.005 <= cid_mass <= mass+0.005):
inchikey_prefix = cpd_iter_id.compound[0].inchi_key.split('-')[0]
if (mz_ref-0.005 <= cid_mz_ref <= mz_ref+0.005) or \
(mass-0.005 <= cid_mass <= mass+0.005) or \
(cid_inchikey_prefix == inchikey_prefix):
out.append({'index': compound_iter_idx,
'label': cpd_iter_id.name if use_labels else cpd_iter_id.compound[0].name,
'rt': self.data.rts[compound_iter_idx],
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