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6c1dc44310
* Add test case to demonstrate GitHub issue 2174. * Fix issue 2174. * minor cleanup from review
75 lines
3.0 KiB
SQL
75 lines
3.0 KiB
SQL
SELECT mol_amw('c1ccccc1'::mol) mol_amw;
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SELECT mol_logp('c1ccccc1'::mol) mol_logp;
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SELECT mol_hba('c1ccccc1'::mol) mol_hba;
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SELECT mol_hbd('c1ccccc1'::mol) mol_hbd;
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SELECT mol_hba('c1ccncc1'::mol) mol_hba;
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SELECT mol_hbd('c1ccncc1'::mol) mol_hbd;
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SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd;
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SELECT mol_hba('c1ccncc1O'::mol) mol_hba;
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SELECT mol_logp('c1ccncc1O'::mol) mol_logp;
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SELECT mol_chi0n('c1ccccc1O'::mol) v;
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SELECT mol_chi1n('c1ccccc1O'::mol) v;
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SELECT mol_chi2n('c1ccccc1O'::mol) v;
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SELECT mol_chi3n('c1ccccc1O'::mol) v;
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SELECT mol_chi4n('c1ccccc1O'::mol) v;
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SELECT mol_chi0v('c1ccccc1O'::mol) v;
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SELECT mol_chi1v('c1ccccc1O'::mol) v;
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SELECT mol_chi2v('c1ccccc1O'::mol) v;
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SELECT mol_chi3v('c1ccccc1O'::mol) v;
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SELECT mol_chi4v('c1ccccc1O'::mol) v;
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SELECT mol_kappa1('C12CC2C3CC13'::mol) v;
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SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v;
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SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v;
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SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v;
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SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v;
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SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v;
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SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v;
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-- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py.
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select mol_formula('[2H]C([3H])O'::mol);
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-- separateIsotopes = true
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select mol_formula('[2H]C([3H])O'::mol, true);
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-- abbreviateHIsotopes = false
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select mol_formula('[2H]C([3H])O'::mol, true, false);
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--
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select mol_formula('[2H][13CH2]CO'::mol);
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select mol_formula('[2H][13CH2]CO'::mol, true);
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select mol_formula('[2H][13CH2]CO'::mol, true, false);
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--
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SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds;
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SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds;
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SELECT mol_numrotatablebonds('c1ccccc1c1ccc(CCC)cc1'::mol) mol_numrotatablebonds;
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SELECT mol_numheavyatoms('CCC'::mol) val;
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SELECT mol_numatoms('CCC'::mol) val;
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SELECT mol_numheteroatoms('CCC'::mol) val;
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SELECT mol_numheteroatoms('CCO'::mol) val;
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SELECT mol_tpsa('CCC'::mol) val;
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SELECT mol_tpsa('CCO'::mol) val;
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SELECT mol_numrings('CCC'::mol) val;
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SELECT mol_numrings('C1CC1'::mol) val;
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SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val;
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SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL;
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SELECT mol_to_svg('CCO'::mol) svg;
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SELECT mol_to_svg('CCO'::mol,'legend') svg;
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SELECT mol_to_svg('CCO'::mol,'legend',250,200,
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'{"atomLabels":{"1":"foo"},"legendColour":[0.5,0.5,0.5]}') svg;
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-- GitHub Issue 2174 - mol_to_svg() should not change input mol.
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/**
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Check that mol_to_svg() does not change the_mol.
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In previous versions, the atom+bond count would
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change from '10 11' in "before_mol" to '11 12'
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in "after_mol", due to mol_to_svg()'s call to
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MolDraw2DUtils::prepareMolForDrawing().
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**/
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with t as (
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select 'C[C@H]1CC[C@H]2CCCCC12'::mol as the_mol
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)
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select
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substring(mol_to_ctab(the_mol)::text, 1, 65) as before_mol
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, substring(mol_to_svg(the_mol)::text, 1, 20) as the_svg
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, substring(mol_to_ctab(the_mol)::text, 1, 65) as after_mol
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from t;
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