Indigo
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Bingo Exact Search for PostgreSQL matches unwanted molecules
Bingo Exact Search with no flags, which is equal to the ALL
flag - the most restrictive one, matches the molecules, which are not in fact exactly similar to the query.
Example I
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All molecules were taken from out.sdf for query and mols.sdf for target.
Bingo Exact mathes both mol_121
and mol_122
for query q_21
.
Indigo Exact matches only mol_121
.
>>> q_21_smi = i.loadMolecule("C1(NC2C(=CC(=C(C)C=2)Cl)N=1)C1=NNC=C1NC(=O)C1CC1")
>>> mol_121_smi = i.loadMolecule("C1(NC2C(=CC(=C(C)C=2)Cl)N=1)C1=NNC=C1NC(=O)C1CC1")
>>> mol_122_smi = i.loadMolecule("C1(NC2C(=CC(=C(Cl)C=2)C)N=1)C1=NNC=C1NC(=O)C1CC1")
>>> i.exactMatch(q_21_smi, mol_121_smi)
<indigo.IndigoObject object at 0x104b17250>
>>> i.exactMatch(q_21_smi, mol_122_smi)
>>>
Expected behavior:
Bingo Exact should repeat Indigo Exact behavior and match only mol_121
.
Example II
Bingo Exact mathes both mol_123
and mol_124
for query q_23
.
Indigo Exact matches only mol_123
.
>>> q_23_smi = i.loadMolecule("C1(NC2C(=CC(=CC=2)C(OC)=O)N=1)C1C2C=CC=CC=2NN=1")
>>> mol_123_smi = i.loadMolecule("C1(NC2C(=CC(=CC=2)C(OC)=O)N=1)C1C2C=CC=CC=2NN=1")
>>> mol_124_smi = i.loadMolecule("C1(NC2C(=CC=C(C=2)C(OC)=O)N=1)C1C2C=CC=CC=2NN=1")
>>> i.exactMatch(q_23_smi, mol_123_smi)
<indigo.IndigoObject object at 0x10449af80>
>>> i.exactMatch(q_23_smi, mol_124_smi)
>>>
Expected behavior:
Same as above: Bingo Exact should repeat Indigo Exact behavior and match only mol_123
.
Note: std.json for Bingo test_exact should be checked for incorrect results as well.