mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-07 22:44:25 +08:00
51b03fcdcb
* Fixes #5095 * add some casts to make that a bit less disruptive * go back to the simpler form for constructing the test table * fix release notes * do cleanup step too * updates in response to review
103 lines
4.4 KiB
SQL
103 lines
4.4 KiB
SQL
SET extra_float_digits=0;
|
|
SELECT mol_amw('c1ccccc1'::mol) mol_amw;
|
|
SELECT mol_exactmw('c1ccccc1'::mol) mol_exactmw;
|
|
SELECT mol_logp('c1ccccc1'::mol) mol_logp;
|
|
SELECT mol_hba('c1ccccc1'::mol) mol_hba;
|
|
SELECT mol_hbd('c1ccccc1'::mol) mol_hbd;
|
|
SELECT mol_hba('c1ccncc1'::mol) mol_hba;
|
|
SELECT mol_hbd('c1ccncc1'::mol) mol_hbd;
|
|
SELECT mol_hbd('c1ccncc1O'::mol) mol_hbd;
|
|
SELECT mol_hba('c1ccncc1O'::mol) mol_hba;
|
|
SELECT mol_logp('c1ccncc1O'::mol) mol_logp;
|
|
SELECT mol_chi0n('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi1n('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi2n('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi3n('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi4n('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi0v('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi1v('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi2v('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi3v('c1ccccc1O'::mol) v;
|
|
SELECT mol_chi4v('c1ccccc1O'::mol) v;
|
|
SELECT mol_kappa1('C12CC2C3CC13'::mol) v;
|
|
SELECT mol_kappa2('CC(C)C1CCC(C)CCC1'::mol) v;
|
|
SELECT mol_kappa3('CC(C)C1CCC(C)CCC1'::mol) v;
|
|
SELECT mol_numspiroatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v;
|
|
SELECT mol_numbridgeheadatoms('C1CCC2(C1)CC1CCC2CC1'::mol) v;
|
|
SELECT mol_numspiroatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v;
|
|
SELECT mol_numbridgeheadatoms('CC1(C)CC2(C)CCC1(C)CC2'::mol) v;
|
|
SELECT mol_phi('CC(C)(C)C(C)C'::mol) v;
|
|
SELECT mol_hallkieralpha('CC(O)(C)C(C)C'::mol) v;
|
|
SELECT mol_numamidebonds('O=C(C)NC'::mol) v;
|
|
|
|
|
|
-- Mol formula tests - SQL equivalents of tests in testMolDescriptors.py.
|
|
select mol_formula('[2H]C([3H])O'::mol);
|
|
-- separateIsotopes = true
|
|
select mol_formula('[2H]C([3H])O'::mol, true);
|
|
-- abbreviateHIsotopes = false
|
|
select mol_formula('[2H]C([3H])O'::mol, true, false);
|
|
--
|
|
select mol_formula('[2H][13CH2]CO'::mol);
|
|
select mol_formula('[2H][13CH2]CO'::mol, true);
|
|
select mol_formula('[2H][13CH2]CO'::mol, true, false);
|
|
--
|
|
SELECT mol_numrotatablebonds('CCC'::mol) mol_numrotatablebonds;
|
|
SELECT mol_numrotatablebonds('CCCC'::mol) mol_numrotatablebonds;
|
|
-- mol_from_smiles() shouldn't be necessary, but there's an RDKit bug (#5104)
|
|
SELECT mol_numrotatablebonds(mol_from_smiles('c1ccccc1c1ccc(CCC)cc1')) mol_numrotatablebonds;
|
|
SELECT mol_numheavyatoms('CCC'::mol) val;
|
|
SELECT mol_numatoms('CCC'::mol) val;
|
|
SELECT mol_numheteroatoms('CCC'::mol) val;
|
|
SELECT mol_numheteroatoms('CCO'::mol) val;
|
|
SELECT mol_tpsa('CCC'::mol) val;
|
|
SELECT mol_tpsa('CCO'::mol) val;
|
|
SELECT mol_labuteasa('CCC'::mol) val;
|
|
SELECT mol_numrings('CCC'::mol) val;
|
|
SELECT mol_numrings('C1CC1'::mol) val;
|
|
SELECT mol_murckoscaffold('c1ccccc1CCC'::mol) val;
|
|
SELECT mol_murckoscaffold('CSC(C)=O'::mol) is NULL;
|
|
|
|
SELECT substring(mol_to_svg('CCO'::mol)::text,1,120) svg;
|
|
SELECT substring(mol_to_svg('CCO'::mol,'legend')::text,1,120) svg;
|
|
SELECT mol_to_svg('CCO'::mol,'legend',250,200,
|
|
'{"atomLabels":{"1":"foo"},"legendColour":[0.5,0.5,0.5]}')::text like '%fill=''#7F7F7F''%' svg;
|
|
SELECT substring(mol_to_svg('CCO'::qmol)::text,1,120) svg;
|
|
|
|
-- GitHub Issue 2174 - mol_to_svg() should not change input mol.
|
|
/**
|
|
Check that mol_to_svg() does not change the_mol.
|
|
In previous versions, the atom+bond count would
|
|
change from '10 11' in "before_mol" to '11 12'
|
|
in "after_mol", due to mol_to_svg()'s call to
|
|
MolDraw2DUtils::prepareMolForDrawing().
|
|
**/
|
|
with t as (
|
|
select 'C[C@H]1CC[C@H]2CCCCC12'::mol as the_mol
|
|
)
|
|
select
|
|
substring(mol_to_ctab(the_mol)::text, 1, 65) as before_mol
|
|
, substring(mol_to_svg(the_mol)::text, 1, 20) as the_svg
|
|
, substring(mol_to_ctab(the_mol)::text, 1, 65) as after_mol
|
|
from t;
|
|
|
|
select mol_nm_hash('c1cccnc1CO'::mol);
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'AnonymousGraph');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'ElementGraph');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'CanonicalSmiles');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'MurckoScaffold');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'ExtendedMurcko');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'MolFormula');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'AtomBondCounts');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'DegreeVector');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'Mesomer');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'HetAtomTautomer');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'HetAtomProtomer');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'RedoxPair');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'Regioisomer');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'NetCharge');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'SmallWorldIndexBR');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'SmallWorldIndexBRL');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'ArthorSubstructureOrder');
|
|
select mol_nm_hash('c1cccnc1CO'::mol,'BogusValue');
|