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only test InChI functionality if it was built into JS MinimalLib (#7706)

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Co-authored-by: ptosco <paolo.tosco@novartis.com>
This commit is contained in:
Paolo Tosco
2024-08-13 06:02:49 +02:00
committed by GitHub
parent 5771d9c181
commit 1bd39b2ad2
1 changed files with 8 additions and 5 deletions
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13
Code/MinimalLib/tests/tests.js
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@@ -47,11 +47,14 @@ function test_basics() {
var mol = RDKitModule.get_mol("c1ccccc1O");
assert(mol !== null);
assert.equal(mol.get_smiles(),"Oc1ccccc1");
assert.equal(mol.get_inchi(),"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H");
assert.equal(RDKitModule.get_inchikey_for_inchi(mol.get_inchi()),"ISWSIDIOOBJBQZ-UHFFFAOYSA-N");
assert.equal(mol.get_inchi("-FixedH"),"InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H");
assert.equal(RDKitModule.get_inchikey_for_inchi(mol.get_inchi("-FixedH")),"ISWSIDIOOBJBQZ-UHFFFAOYNA-N");
if (typeof Object.getPrototypeOf(mol).get_inchi === 'function') {
assert.equal(mol.get_inchi(),"InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H");
assert.equal(mol.get_inchi("-FixedH"),"InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H");
}
if (typeof RDKitModule.get_inchikey_for_inchi === 'function') {
assert.equal(RDKitModule.get_inchikey_for_inchi(mol.get_inchi("-FixedH")),"ISWSIDIOOBJBQZ-UHFFFAOYNA-N");
assert.equal(RDKitModule.get_inchikey_for_inchi(mol.get_inchi()),"ISWSIDIOOBJBQZ-UHFFFAOYSA-N");
}
var mb = mol.get_molblock();
assert(mb.search("M END")>0);