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Update canonical SMILES for lysinium compounds
Corrected the canonical SMILES notation for D-lysinium(1+) and L-lysinium(1+) in test fixture JSON files to use 'C(=O)[O-]' instead of 'C([O-])=O'.
1 parent ad409b5 commit 9d41327

2 files changed

Lines changed: 4 additions & 4 deletions

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tests/fixtures/compose/expected_compose.json

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -127,7 +127,7 @@
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"name": "D-lysinium(1+)",
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"constant": false,
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"vessel_id": "vessel",
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"canonical_smiles": "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O",
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"canonical_smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]",
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"inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1",
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"inchikey": "KDXKERNSBIXSRK-RXMQYKEDSA-O",
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"synonymous_names": [],
@@ -163,7 +163,7 @@
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"name": "L-lysinium(1+)",
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"constant": false,
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"vessel_id": "vessel",
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"canonical_smiles": "[NH3+]CCCC[C@H]([NH3+])C([O-])=O",
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"canonical_smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]",
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"inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1",
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"inchikey": "KDXKERNSBIXSRK-YFKPBYRVSA-O",
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"synonymous_names": [],

tests/fixtures/compose/expected_compose_no_vessel.json

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -90,7 +90,7 @@
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"id": "d_lysinium_1",
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"name": "D-lysinium(1+)",
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"constant": false,
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"canonical_smiles": "[NH3+]CCCC[C@@H]([NH3+])C([O-])=O",
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"canonical_smiles": "[NH3+]CCCC[C@@H]([NH3+])C(=O)[O-]",
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"inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m1/s1",
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"inchikey": "KDXKERNSBIXSRK-RXMQYKEDSA-O",
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"synonymous_names": [],
@@ -125,7 +125,7 @@
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"id": "l_lysinium_1",
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"name": "L-lysinium(1+)",
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"constant": false,
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"canonical_smiles": "[NH3+]CCCC[C@H]([NH3+])C([O-])=O",
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"canonical_smiles": "[NH3+]CCCC[C@H]([NH3+])C(=O)[O-]",
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"inchi": "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1",
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"inchikey": "KDXKERNSBIXSRK-YFKPBYRVSA-O",
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"synonymous_names": [],

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