Open lpatiny opened 1 year ago
We currently have a problem with the 'long' for query features that prevent us to exaustively test the SmilesParser, in particular for the SMARTS parsing
it.only('smarts, check ethyl any explicit hydrogens', () => { const smiles = '[CH3][CH2]'; const molecule = new Molecule(0, 0); const parserWithoutExplicitH = new SmilesParser({ smartsMode: 'smarts' }); parserWithoutExplicitH.parseMolecule(smiles, { molecule }); expect(molecule.getAllAtoms()).toBe(2); molecule.setAtomQueryFeature(0, Molecule.cAtomQFPiElectronShift, true); //molecule.setAtomQueryFeature(0, Molecule.cAtomQFSimpleFeatures, true); //molecule.setAtomQueryFeature(1, Molecule.cAtomQFSimpleFeatures, true); console.log(molecule.oclMolecule.mAtomQueryFeatures); console.log(molecule.getAtomQueryFeatures(0)); const parserWithExplicitH = new SmilesParser({ smartsMode: 'smarts', makeHydrogenExplicit: true, }); parserWithExplicitH.parseMolecule(smiles, { molecule }); console.log(molecule.getAtomQueryFeatures(0)); expect(molecule.getAllAtoms()).toBe(7); });
We currently have a problem with the 'long' for query features that prevent us to exaustively test the SmilesParser, in particular for the SMARTS parsing