mirror of
https://github.com/rdkit/rdkit.git
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c74c8ed1f8
http://sourceforge.net/tracker/index.php?func=detail&aid=1757265&group_id=160139&atid=814650 still needs testing on linux
515 lines
43 KiB
Plaintext
515 lines
43 KiB
Plaintext
BEGIN TRANSACTION;
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CREATE TABLE basic_2class (
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id character varying(5),
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val double precision,
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act integer
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);
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INSERT INTO "basic_2class" VALUES('id-1',1.0,0);
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INSERT INTO "basic_2class" VALUES('id-2',23.0,1);
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INSERT INTO "basic_2class" VALUES('id-3',4.0,0);
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INSERT INTO "basic_2class" VALUES('id-4',6.0,1);
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INSERT INTO "basic_2class" VALUES('id-5',321.0,0);
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INSERT INTO "basic_2class" VALUES('id-6',885.0,1);
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INSERT INTO "basic_2class" VALUES('id-7',252.0,0);
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INSERT INTO "basic_2class" VALUES('id-8',1351.1,1);
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INSERT INTO "basic_2class" VALUES('id-9',3215.0,0);
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INSERT INTO "basic_2class" VALUES('id-10',2585.0,1);
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INSERT INTO "basic_2class" VALUES('id-11',55.0,0);
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INSERT INTO "basic_2class" VALUES('id-12',12.0,1);
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CREATE TABLE bit_ensemble_test (
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id character varying(10),
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bit_1 smallint,
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bit_3 smallint,
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bit_4 smallint,
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act integer
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);
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INSERT INTO "bit_ensemble_test" VALUES('foo',0,0,0,1);
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INSERT INTO "bit_ensemble_test" VALUES('foo',1,1,0,1);
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INSERT INTO "bit_ensemble_test" VALUES('foo',1,0,1,1);
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INSERT INTO "bit_ensemble_test" VALUES('foo',1,0,1,1);
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CREATE TABLE ferro_noquant (
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compound character varying(7),
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elconc double precision,
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atvol double precision,
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has3d integer,
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has4d integer,
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has5d integer,
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max_ded double precision,
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isferromagnetic integer
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);
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INSERT INTO "ferro_noquant" VALUES('FeCo',0.734059888337,11.579436685,1,0,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Ni',0.917132325319,10.903552,1,0,0,1.89935600758,1);
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INSERT INTO "ferro_noquant" VALUES('Fe',0.676821728076,11.8199515,1,0,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('AlFe3',0.55352822994,12.1945,1,0,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Mn',0.592219012066,11.8199515,1,0,0,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('FeNi3',0.847581242231,11.2083650825,1,0,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe3Pd',0.610901434436,13.9138648575,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('HfV2',0.139474782705,33.458855975,1,0,1,2.28774404526,0);
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INSERT INTO "ferro_noquant" VALUES('Pd',0.679533993934,14.71596725,0,1,0,0.0,0);
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INSERT INTO "ferro_noquant" VALUES('FePt3',0.654602335855,14.5126277125,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('CrPt3',0.619669341609,14.523874905,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('Fe3Pt',0.655167614325,12.97377925,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Cr3Rh',0.528844066155,12.76368675,1,1,0,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('Pt',0.66405154315,15.059072,0,0,1,0.708856999874,0);
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INSERT INTO "ferro_noquant" VALUES('Cr3Ir',0.525127756509,12.8540148875,1,0,1,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('V',0.363060641874,13.771804,1,0,0,2.28774404526,0);
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INSERT INTO "ferro_noquant" VALUES('Cr3Ru',0.507626409314,12.80469235,1,1,0,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Co2Nb',0.295973106247,25.9032544,1,1,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('CoTi2',0.223081584245,25.4017680833,1,0,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Cr3Os',0.506002525507,12.8457856875,1,0,1,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('CoTi',0.483896935837,13.43261244,1,0,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Nb',0.278264741075,17.9685,0,1,0,2.32224798203,0);
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INSERT INTO "ferro_noquant" VALUES('Cr3Pt',0.537319075144,13.027640975,1,0,1,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Cr2Nb',0.202560378073,27.9751979167,1,1,0,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Rh',0.656072313748,13.718,0,1,0,1.34492301941,0);
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INSERT INTO "ferro_noquant" VALUES('IrTi3',0.334192112374,15.7095269625,1,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('Ta',0.27575031592,18.1323455,0,0,1,1.56566202641,0);
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INSERT INTO "ferro_noquant" VALUES('CoZr',0.398968508292,16.29201269,1,1,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Co2Y',0.223929923609,31.2597793417,1,1,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Cr2Ta',0.20160161711,28.1082401417,1,0,1,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Ir2Sc',0.211811319911,33.0482809083,1,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('CoHf',0.410425114374,15.83723747,1,0,1,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Ir2Zr',0.220813826304,33.210480775,0,1,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('Ir',0.635782877604,14.155776,0,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('IrNb3',0.354710173223,16.9152182625,0,1,1,2.32224798203,0);
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INSERT INTO "ferro_noquant" VALUES('IrV3',0.437299330113,13.7205789875,1,0,1,2.28774404526,0);
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INSERT INTO "ferro_noquant" VALUES('IrZr',0.355888707002,18.264136715,0,1,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('CoV3',0.469782020722,12.7718808625,1,0,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('HfRh3',0.518200999109,14.9555867575,0,1,1,1.34492301941,0);
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INSERT INTO "ferro_noquant" VALUES('HfIr3',0.512284018996,15.128326695,0,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('HfTc',0.314593269655,17.4828915,0,1,1,2.99570298195,0);
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INSERT INTO "ferro_noquant" VALUES('HfPt',0.415451631385,16.8491335,0,0,1,1.00957000256,0);
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INSERT INTO "ferro_noquant" VALUES('Ir3Ti',0.545346664721,14.2111440325,1,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('Cr',0.502346965021,11.943936,1,0,0,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('HfNi2',0.291468422875,27.4472271167,1,0,1,1.89935600758,0);
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INSERT INTO "ferro_noquant" VALUES('Mo',0.38392782157,15.6279375,0,1,0,2.92410993576,0);
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INSERT INTO "ferro_noquant" VALUES('Cr2Zr',0.170400540374,31.2988052833,1,1,0,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Ir2Y',0.197054630259,35.5231439667,0,1,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('Cr2Hf',0.175826907904,30.332862,1,0,1,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('Ir3V',0.577685281306,13.8483708325,1,0,1,2.28774404526,0);
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INSERT INTO "ferro_noquant" VALUES('HfMo2',0.14900548029,35.7928669667,0,1,1,2.92410993576,0);
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INSERT INTO "ferro_noquant" VALUES('Cr2Ti',0.190316268905,28.023528225,1,0,0,3.67481803894,0);
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INSERT INTO "ferro_noquant" VALUES('CoSc',0.385761868518,15.553636815,1,0,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('W',0.380294459465,15.777248,0,0,1,2.13846206665,0);
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INSERT INTO "ferro_noquant" VALUES('HfW2',0.146370867336,36.43712325,0,0,1,2.13846206665,0);
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INSERT INTO "ferro_noquant" VALUES('IrY',0.305312436393,19.652,0,1,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('Ir3Nb',0.542371383308,14.75004074,0,1,1,2.32224798203,0);
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INSERT INTO "ferro_noquant" VALUES('Ir3Ta',0.545307648931,14.670617615,0,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('HfRu',0.357760253062,16.771007815,0,1,1,1.89930105209,0);
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INSERT INTO "ferro_noquant" VALUES('IrSc',0.364158701622,16.47633291,1,0,1,1.65175902843,0);
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INSERT INTO "ferro_noquant" VALUES('HfOs',0.353141211025,16.99037046,0,0,1,2.19160604477,0);
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INSERT INTO "ferro_noquant" VALUES('CoPt',0.711237553343,13.357,1,0,1,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('MnNi',0.715485369808,11.88004725,1,0,0,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('MnPd',0.57281499373,14.8389970462,1,1,0,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('MnPt',0.579019073569,14.68,1,0,1,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('NiPt',0.762940221016,13.1071868078,1,0,1,1.89935600758,1);
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INSERT INTO "ferro_noquant" VALUES('CoPt3',0.693630451435,14.0564762977,1,0,1,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('Cr3Pt',0.52048373619,13.4490273437,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('CrPt3',0.619669341641,14.5238749043,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('FePt',0.63528643082,14.1668380803,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Mn3Pt',0.550484678757,14.0785026343,1,0,1,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('MnNi3',0.797682514859,11.5960922143,1,0,0,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('MnPt3',0.627116911982,14.7500407392,1,0,1,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('Cr4Pt',0.521967101489,13.027640977,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('FeRh',0.636606657779,13.3520438345,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Co3Pt',0.749745284698,12.337523408,1,0,1,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('Co4Os',0.773638394777,11.37482325,1,0,1,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('Co4Ru',0.767173483555,11.470678,1,1,0,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('CoRh',0.728289934974,12.35771575,1,1,0,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('CrPt',0.529327190925,15.113525504,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('CrPt4',0.631970074197,14.557651344,1,0,1,3.67481803894,1);
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INSERT INTO "ferro_noquant" VALUES('Fe13Pd7',0.641773222364,13.5561904063,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe13Pt7',0.644834950054,13.4918245347,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe3Pt17',0.657625302294,14.7500407392,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe3Rh7',0.648586371291,13.4137878702,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('FePd26',0.675906847437,14.6853460112,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Mn2Pt3',0.59614900293,14.761410246,1,0,1,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('MnPd3',0.692173333021,13.3637046657,1,1,0,4.20857000351,1);
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INSERT INTO "ferro_noquant" VALUES('NiPd',0.752482590563,13.289344,1,1,0,1.89935600758,1);
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INSERT INTO "ferro_noquant" VALUES('NiRh',0.759710124228,12.5047695128,1,1,0,1.89935600758,0);
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INSERT INTO "ferro_noquant" VALUES('Fe2Hf',0.46150987372,14.4453391927,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe2Zr',0.449503092939,14.8311919793,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Co3Ir',0.750380223096,11.9939195131,1,0,1,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('Co3Ir7',0.744357269808,12.0909680943,1,0,1,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Co3Rh',0.750380223096,11.9939195131,1,1,0,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('Co4Rh',0.772980027292,11.6432503845,1,1,0,2.7561609745,1);
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INSERT INTO "ferro_noquant" VALUES('CoIr',0.720410936244,12.4928697598,1,0,1,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('CoOs',0.680645456475,12.4881462429,1,0,1,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('CoRu',0.697198731059,12.1916458269,1,1,0,2.7561609745,0);
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INSERT INTO "ferro_noquant" VALUES('Fe16Rh',0.668851387723,12.0487505556,1,1,0,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe32Pt',0.672765581933,11.9812996935,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe9Pt',0.662584205604,12.3757854936,1,0,1,3.53454303741,1);
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INSERT INTO "ferro_noquant" VALUES('Fe9Rh',0.664715105171,12.1856716313,1,1,0,3.53454303741,1);
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CREATE TABLE ferro_noquant_realact (
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compound character varying(7),
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elconc double precision,
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atvol double precision,
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has3d integer,
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has4d integer,
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has5d integer,
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max_ded double precision,
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isferromagnetic double precision
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);
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INSERT INTO "ferro_noquant_realact" VALUES('FeCo',0.734059888337,11.579436685,1,0,0,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Ni',0.917132325319,10.903552,1,0,0,1.89935600758,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Fe',0.676821728076,11.8199515,1,0,0,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('AlFe3',0.55352822994,12.1945,1,0,0,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Mn',0.592219012066,11.8199515,1,0,0,4.20857000351,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('FeNi3',0.847581242231,11.2083650825,1,0,0,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Fe3Pd',0.610901434436,13.9138648575,1,1,0,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('HfV2',0.139474782705,33.458855975,1,0,1,2.28774404526,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Pd',0.679533993934,14.71596725,0,1,0,0.0,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('FePt3',0.654602335855,14.5126277125,1,0,1,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('CrPt3',0.619669341609,14.523874905,1,0,1,3.67481803894,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Fe3Pt',0.655167614325,12.97377925,1,0,1,3.53454303741,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr3Rh',0.528844066155,12.76368675,1,1,0,3.67481803894,1.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Pt',0.66405154315,15.059072,0,0,1,0.708856999874,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr3Ir',0.525127756509,12.8540148875,1,0,1,3.67481803894,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('V',0.363060641874,13.771804,1,0,0,2.28774404526,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr3Ru',0.507626409314,12.80469235,1,1,0,3.67481803894,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Co2Nb',0.295973106247,25.9032544,1,1,0,2.7561609745,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('CoTi2',0.223081584245,25.4017680833,1,0,0,2.7561609745,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr3Os',0.506002525507,12.8457856875,1,0,1,3.67481803894,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('CoTi',0.483896935837,13.43261244,1,0,0,2.7561609745,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Nb',0.278264741075,17.9685,0,1,0,2.32224798203,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr3Pt',0.537319075144,13.027640975,1,0,1,3.67481803894,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr2Nb',0.202560378073,27.9751979167,1,1,0,3.67481803894,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Rh',0.656072313748,13.718,0,1,0,1.34492301941,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('IrTi3',0.334192112374,15.7095269625,1,0,1,1.65175902843,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Ta',0.27575031592,18.1323455,0,0,1,1.56566202641,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('CoZr',0.398968508292,16.29201269,1,1,0,2.7561609745,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Co2Y',0.223929923609,31.2597793417,1,1,0,2.7561609745,0.1);
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INSERT INTO "ferro_noquant_realact" VALUES('Cr2Ta',0.20160161711,28.1082401417,1,0,1,3.67481803894,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir2Sc',0.211811319911,33.0482809083,1,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoHf',0.410425114374,15.83723747,1,0,1,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir2Zr',0.220813826304,33.210480775,0,1,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir',0.635782877604,14.155776,0,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('IrNb3',0.354710173223,16.9152182625,0,1,1,2.32224798203,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('IrV3',0.437299330113,13.7205789875,1,0,1,2.28774404526,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('IrZr',0.355888707002,18.264136715,0,1,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoV3',0.469782020722,12.7718808625,1,0,0,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfRh3',0.518200999109,14.9555867575,0,1,1,1.34492301941,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfIr3',0.512284018996,15.128326695,0,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfTc',0.314593269655,17.4828915,0,1,1,2.99570298195,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfPt',0.415451631385,16.8491335,0,0,1,1.00957000256,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir3Ti',0.545346664721,14.2111440325,1,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr',0.502346965021,11.943936,1,0,0,3.67481803894,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfNi2',0.291468422875,27.4472271167,1,0,1,1.89935600758,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Mo',0.38392782157,15.6279375,0,1,0,2.92410993576,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr2Zr',0.170400540374,31.2988052833,1,1,0,3.67481803894,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir2Y',0.197054630259,35.5231439667,0,1,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr2Hf',0.175826907904,30.332862,1,0,1,3.67481803894,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir3V',0.577685281306,13.8483708325,1,0,1,2.28774404526,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfMo2',0.14900548029,35.7928669667,0,1,1,2.92410993576,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr2Ti',0.190316268905,28.023528225,1,0,0,3.67481803894,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoSc',0.385761868518,15.553636815,1,0,0,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('W',0.380294459465,15.777248,0,0,1,2.13846206665,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfW2',0.146370867336,36.43712325,0,0,1,2.13846206665,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('IrY',0.305312436393,19.652,0,1,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir3Nb',0.542371383308,14.75004074,0,1,1,2.32224798203,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Ir3Ta',0.545307648931,14.670617615,0,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfRu',0.357760253062,16.771007815,0,1,1,1.89930105209,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('IrSc',0.364158701622,16.47633291,1,0,1,1.65175902843,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('HfOs',0.353141211025,16.99037046,0,0,1,2.19160604477,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoPt',0.711237553343,13.357,1,0,1,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnNi',0.715485369808,11.88004725,1,0,0,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnPd',0.57281499373,14.8389970462,1,1,0,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnPt',0.579019073569,14.68,1,0,1,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('NiPt',0.762940221016,13.1071868078,1,0,1,1.89935600758,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoPt3',0.693630451435,14.0564762977,1,0,1,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr3Pt',0.52048373619,13.4490273437,1,0,1,3.67481803894,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CrPt3',0.619669341641,14.5238749043,1,0,1,3.67481803894,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('FePt',0.63528643082,14.1668380803,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Mn3Pt',0.550484678757,14.0785026343,1,0,1,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnNi3',0.797682514859,11.5960922143,1,0,0,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnPt3',0.627116911982,14.7500407392,1,0,1,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Cr4Pt',0.521967101489,13.027640977,1,0,1,3.67481803894,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('FeRh',0.636606657779,13.3520438345,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co3Pt',0.749745284698,12.337523408,1,0,1,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co4Os',0.773638394777,11.37482325,1,0,1,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co4Ru',0.767173483555,11.470678,1,1,0,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoRh',0.728289934974,12.35771575,1,1,0,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CrPt',0.529327190925,15.113525504,1,0,1,3.67481803894,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CrPt4',0.631970074197,14.557651344,1,0,1,3.67481803894,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe13Pd7',0.641773222364,13.5561904063,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe13Pt7',0.644834950054,13.4918245347,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe3Pt17',0.657625302294,14.7500407392,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe3Rh7',0.648586371291,13.4137878702,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('FePd26',0.675906847437,14.6853460112,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Mn2Pt3',0.59614900293,14.761410246,1,0,1,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('MnPd3',0.692173333021,13.3637046657,1,1,0,4.20857000351,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('NiPd',0.752482590563,13.289344,1,1,0,1.89935600758,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('NiRh',0.759710124228,12.5047695128,1,1,0,1.89935600758,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe2Hf',0.46150987372,14.4453391927,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe2Zr',0.449503092939,14.8311919793,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co3Ir',0.750380223096,11.9939195131,1,0,1,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co3Ir7',0.744357269808,12.0909680943,1,0,1,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co3Rh',0.750380223096,11.9939195131,1,1,0,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Co4Rh',0.772980027292,11.6432503845,1,1,0,2.7561609745,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoIr',0.720410936244,12.4928697598,1,0,1,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoOs',0.680645456475,12.4881462429,1,0,1,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('CoRu',0.697198731059,12.1916458269,1,1,0,2.7561609745,0.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe16Rh',0.668851387723,12.0487505556,1,1,0,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe32Pt',0.672765581933,11.9812996935,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe9Pt',0.662584205604,12.3757854936,1,0,1,3.53454303741,1.1);
|
|
INSERT INTO "ferro_noquant_realact" VALUES('Fe9Rh',0.664715105171,12.1856716313,1,1,0,3.53454303741,1.1);
|
|
CREATE TABLE ferro_quant (
|
|
compound character varying(7),
|
|
max_ded integer,
|
|
elconc integer,
|
|
atvol integer,
|
|
has3d integer,
|
|
has4d integer,
|
|
has5d integer,
|
|
isferromagnetic integer
|
|
);
|
|
INSERT INTO "ferro_quant" VALUES('AlFe3',2,1,1,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co2Nb',1,0,2,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Co2Y',1,0,2,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Co3Ir',1,2,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co3Ir7',1,2,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Co3Pt',1,2,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co3Rh',1,2,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co4Os',1,2,0,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co4Rh',1,2,0,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Co4Ru',1,2,0,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('CoHf',1,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoIr',1,1,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoOs',1,1,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoRu',1,1,1,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoSc',1,0,2,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoTi',1,0,1,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoTi2',1,0,2,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoV3',1,0,1,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CoZr',1,0,2,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr',2,0,1,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr2Hf',2,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr2Nb',2,0,2,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr2Ta',2,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr2Ti',2,0,2,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr2Zr',2,0,2,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr3Ir',2,0,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr3Os',2,0,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr3Pt',2,0,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr3Rh',2,0,1,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Cr3Ru',2,0,1,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('CrPt3',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('CrPt3',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('CrPt4',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe',2,1,1,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe13Pd7',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe13Pt7',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe16Rh',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe32Pt',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe3Pd',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe3Pt',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe3Pt17',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe3Rh7',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe9Pt',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Fe9Rh',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('FeCo',2,2,0,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('FeNi3',2,2,0,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('FePd26',2,1,2,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('FePt',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('FePt3',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('FeRh',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('HfIr3',0,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfMo2',1,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfNi2',1,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfOs',1,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfPt',0,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfRh3',0,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfRu',1,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfTc',1,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfV2',1,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('HfW2',1,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir',0,1,1,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir2Sc',0,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir2Y',0,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir2Zr',0,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir3Nb',1,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir3Ta',0,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir3Ti',0,0,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ir3V',1,1,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrNb3',1,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrSc',0,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrTi3',0,0,2,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrV3',1,0,1,1,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrY',0,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('IrZr',0,0,2,0,1,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Mn',2,1,1,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('Mn2Pt3',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Mn3Pt',2,1,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnNi',2,1,1,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnNi3',2,2,0,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnPd',2,1,2,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnPd3',2,1,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnPt',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('MnPt3',2,1,2,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('Mo',1,0,2,0,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Nb',1,0,2,0,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ni',1,2,0,1,0,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('NiPd',1,2,1,1,1,0,1);
|
|
INSERT INTO "ferro_quant" VALUES('NiPt',1,2,1,1,0,1,1);
|
|
INSERT INTO "ferro_quant" VALUES('NiRh',1,2,1,1,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Pd',0,1,2,0,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Pt',0,1,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('Rh',0,1,1,0,1,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('Ta',0,0,2,0,0,1,0);
|
|
INSERT INTO "ferro_quant" VALUES('V',1,0,1,1,0,0,0);
|
|
INSERT INTO "ferro_quant" VALUES('W',1,0,2,0,0,1,0);
|
|
CREATE TABLE float_2class (
|
|
id character varying(5),
|
|
val double precision,
|
|
act double precision
|
|
);
|
|
INSERT INTO "float_2class" VALUES('id-1',1.0,-0.1);
|
|
INSERT INTO "float_2class" VALUES('id-2',23.0,1.2);
|
|
INSERT INTO "float_2class" VALUES('id-3',4.0,0.5);
|
|
INSERT INTO "float_2class" VALUES('id-4',6.0,1.01);
|
|
INSERT INTO "float_2class" VALUES('id-5',321.0,0.7);
|
|
INSERT INTO "float_2class" VALUES('id-6',885.0,2.0);
|
|
INSERT INTO "float_2class" VALUES('id-7',252.0,0.0);
|
|
INSERT INTO "float_2class" VALUES('id-8',1351.1,1.1);
|
|
INSERT INTO "float_2class" VALUES('id-9',3215.0,-0.9);
|
|
INSERT INTO "float_2class" VALUES('id-10',2585.0,1.3);
|
|
INSERT INTO "float_2class" VALUES('id-11',55.0,0.9);
|
|
INSERT INTO "float_2class" VALUES('id-12',12.0,3.0);
|
|
CREATE TABLE simple_mols (
|
|
smiles character varying(15),
|
|
id character varying(7)
|
|
);
|
|
INSERT INTO "simple_mols" VALUES('COC','ether-1');
|
|
INSERT INTO "simple_mols" VALUES('CC(=O)O','acid-1');
|
|
INSERT INTO "simple_mols" VALUES('c1ccccc1','arom-1');
|
|
INSERT INTO "simple_mols" VALUES('CCOC','ether-2');
|
|
INSERT INTO "simple_mols" VALUES('CCC(=O)O','acid-2');
|
|
INSERT INTO "simple_mols" VALUES('Cc1ccccc1','arom-2');
|
|
INSERT INTO "simple_mols" VALUES('CCOCC','ether-3');
|
|
INSERT INTO "simple_mols" VALUES('CC(C)C(=O)O','acid-3');
|
|
INSERT INTO "simple_mols" VALUES('Cc1cc(C)ccc1','arom-3');
|
|
INSERT INTO "simple_mols" VALUES('CCCOCC','ether-4');
|
|
INSERT INTO "simple_mols" VALUES('CCC(C)C(=O)O','acid-4');
|
|
INSERT INTO "simple_mols" VALUES('Cc1cc(C)cc(C)c1','arom-4');
|
|
/*
|
|
import Chem
|
|
import RDConfig
|
|
from Chem.Fingerprints.FingerprintMols import FingerprintMol
|
|
from Dbase.DbConnection import DbConnect
|
|
from Dbase import DbModule
|
|
import cPickle
|
|
smis=[('COC','ether-1'),('CC(=O)O','acid-1'),('c1ccccc1','arom-1'),('CCOC','ether-2'),('CCC(=O)O','acid-2'),('Cc1ccccc1','arom-2'),('CCOCC','ether-3'),('CC(C)C(=O)O','acid-3'),('Cc1cc(C)ccc1','arom-3'),('CCCOCC','ether-4'),('CCC(C)C(=O)O','acid-4'),('Cc1cc(C)cc(C)c1','arom-4')]
|
|
ms = [(y,Chem.MolFromSmiles(x)) for x,y in smis]
|
|
fps = [(x,DbModule.binaryHolder(cPickle.dumps(FingerprintMol(y),2))) for x,y in ms]
|
|
conn = DbConnect(RDConfig.RDTestDatabase)
|
|
curs = conn.GetCursor()
|
|
curs.execute('delete from simple_mols_fps')
|
|
curs.executemany('insert into simple_mols_fps values (?,?)',fps)
|
|
conn.Commit()
|
|
*/
|
|
CREATE TABLE simple_mols_fps (
|
|
id character varying(7) NOT NULL,
|
|
autofragmentfp bytea
|
|
);
|
|
INSERT INTO "simple_mols_fps" VALUES('ether-1',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015514E0FFFFFF80000000070000001C04101E02186E1C855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('acid-1',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015527E0FFFFFF800000001A0000001A000C0004000A0402080A081208020A0E0A0A1A0002020202040A855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('arom-1',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015524E0FFFFFF800000001700000000200206040A020408020C0A020A08000008241802061600855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('ether-2',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A7101551EE0FFFFFF80000000110000001C04100A08080212040A0C480A020202040A855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('acid-2',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015534E0FFFFFF80000000270000000000060A02000C0004000A040000080A00060A06080204040E08000600000004120002020202040A855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('arom-2',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015543E0FFFFFF800000003600000000140202000000000400020004000202040402000004040002060200040200020200000802000000000002120404040602020202080800855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('ether-3',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015522E0FFFFFF80000000150000001C04100A08060002120400080C06102E0A020202040A855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('acid-3',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A7101553FE0FFFFFF8000000032000000000004000A02000604000400000804000006000A0006040002000408020400020E000600060000000002120002020202040008855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('arom-3',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015566E0FFFFFF000100005900000016060000000800020400020804020000020C00040A000008000602020400001008000400020A020600100014020008040002080202000204020006000000000A020008000200000000020A0004000008080C0A06020204020800855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('ether-4',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015531E0FFFFFF8000000024000000020E020404100008080600020402080400080C04000E000A000604060A000802020200020A855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('acid-4',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A7101555BE0FFFFFF000100004E0000000206080002000406000002020E0000060018020A0802040000000E000402060002000A0A000202000002000E061A0604000A0200001600060200040004061006080608020606000202000212000402855271022E');
|
|
INSERT INTO "simple_mols_fps" VALUES('arom-4',X'80026344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A71015567E0FFFFFF000100005A00000016060000000800020400020804020000020C00040A000008000602020400001008000400020A020600020C0014020008040002080202000204020006000000000A020008000200000000020A0004000008080C0A06020204020800855271022E');
|
|
CREATE TABLE simple_mols1 (
|
|
smiles character varying(15),
|
|
id character varying(7)
|
|
);
|
|
INSERT INTO "simple_mols1" VALUES('COC','ether-1');
|
|
INSERT INTO "simple_mols1" VALUES('CC(=O)O','acid-1');
|
|
INSERT INTO "simple_mols1" VALUES('c1ccccc1','arom-1');
|
|
INSERT INTO "simple_mols1" VALUES('CCOC','ether-2');
|
|
INSERT INTO "simple_mols1" VALUES('CCC(=O)O','acid-2');
|
|
INSERT INTO "simple_mols1" VALUES('Cc1ccccc1','arom-2');
|
|
INSERT INTO "simple_mols1" VALUES('CCOCC','ether-3');
|
|
INSERT INTO "simple_mols1" VALUES('CC(C)C(=O)O','acid-3');
|
|
INSERT INTO "simple_mols1" VALUES('Cc1cc(C)ccc1','arom-3');
|
|
INSERT INTO "simple_mols1" VALUES('CCCOCC','ether-4');
|
|
INSERT INTO "simple_mols1" VALUES('CCC(C)C(=O)O','acid-4');
|
|
INSERT INTO "simple_mols1" VALUES('Cc1cc(C)cc(C)c1','arom-4');
|
|
CREATE TABLE simple_mols1_fp (
|
|
id character varying(10),
|
|
autofragmentfp bytea
|
|
);
|
|
INSERT INTO "simple_mols1_fp" VALUES('ether-1',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C7830305C7830375C7830305C7830305C7830305C7831635C7830345C7831305C7831655C7830325C7831386E5C783163270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('acid-1',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C7830305C7831615C7830305C7830305C7830305C7831615C7830305C7830635C7830305C7830345C7830305C6E5C7830345C7830325C7830385C6E5C7830385C7831325C7830385C7830325C6E5C7830655C6E5C6E5C7831615C7830305C7830325C7830325C7830325C7830325C7830345C6E270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('arom-1',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C7830305C7831375C7830305C7830305C7830305C783030205C7830325C7830365C7830345C6E5C7830325C7830345C7830385C7830325C7830635C6E5C7830325C6E5C7830385C7830305C7830305C783038245C7831385C7830325C7830365C7831365C783030270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('ether-2',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C7830305C7831315C7830305C7830305C7830305C7831635C7830345C7831305C6E5C7830385C7830385C7830325C7831325C7830345C6E5C783063485C6E5C7830325C7830325C7830325C7830345C6E270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('acid-2',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853225C7865305C7866665C7866665C7866665C7838305C7830305C7830305C783030275C7830305C7830305C7830305C7830305C7830305C7830365C6E5C7830325C7830305C7830635C7830305C7830345C7830305C6E5C7830345C7830305C7830305C7830385C6E5C7830305C7830365C6E5C7830365C7830385C7830325C7830345C7830345C7830655C7830385C7830305C7830365C7830305C7830305C7830305C7830345C7831325C7830305C7830325C7830325C7830325C7830325C7830345C6E220A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('arom-2',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C783030365C7830305C7830305C7830305C7830305C7831345C7830325C7830325C7830305C7830305C7830305C7830305C7830345C7830305C7830325C7830305C7830345C7830305C7830325C7830325C7830345C7830345C7830325C7830305C7830305C7830345C7830345C7830305C7830325C7830365C7830325C7830305C7830345C7830325C7830305C7830325C7830325C7830305C7830305C7830385C7830325C7830305C7830305C7830305C7830305C7830305C7830325C7831325C7830345C7830345C7830345C7830365C7830325C7830325C7830325C7830325C7830385C7830385C783030270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('ether-3',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C7830305C7831355C7830305C7830305C7830305C7831635C7830345C7831305C6E5C7830385C7830365C7830305C7830325C7831325C7830345C7830305C7830385C7830635C7830365C7831302E5C6E5C7830325C7830325C7830325C7830345C6E270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('acid-3',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C783030325C7830305C7830305C7830305C7830305C7830305C7830345C7830305C6E5C7830325C7830305C7830365C7830345C7830305C7830345C7830305C7830305C7830385C7830345C7830305C7830305C7830365C7830305C6E5C7830305C7830365C7830345C7830305C7830325C7830305C7830345C7830385C7830325C7830345C7830305C7830325C7830655C7830305C7830365C7830305C7830365C7830305C7830305C7830305C7830305C7830325C7831325C7830305C7830325C7830325C7830325C7830325C7830345C7830305C783038270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('arom-3',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7830305C7830315C7830305C783030595C7830305C7830305C7830305C7831365C7830365C7830305C7830305C7830305C7830385C7830305C7830325C7830345C7830305C7830325C7830385C7830345C7830325C7830305C7830305C7830325C7830635C7830305C7830345C6E5C7830305C7830305C7830385C7830305C7830365C7830325C7830325C7830345C7830305C7830305C7831305C7830385C7830305C7830345C7830305C7830325C6E5C7830325C7830365C7830305C7831305C7830305C7831345C7830325C7830305C7830385C7830345C7830305C7830325C7830385C7830325C7830325C7830305C7830325C7830345C7830325C7830305C7830365C7830305C7830305C7830305C7830305C6E5C7830325C7830305C7830385C7830305C7830325C7830305C7830305C7830305C7830305C7830325C6E5C7830305C7830345C7830305C7830305C7830385C7830385C7830635C6E5C7830365C7830325C7830325C7830345C7830325C7830385C783030270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('ether-4',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7838305C7830305C7830305C783030245C7830305C7830305C7830305C7830325C7830655C7830325C7830345C7830345C7831305C7830305C7830385C7830385C7830365C7830305C7830325C7830345C7830325C7830385C7830345C7830305C7830385C7830635C7830345C7830305C7830655C7830305C6E5C7830305C7830365C7830345C7830365C6E5C7830305C7830385C7830325C7830325C7830325C7830305C7830325C6E270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('acid-4',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7830305C7830315C7830305C7830304E5C7830305C7830305C7830305C7830325C7830365C7830385C7830305C7830325C7830305C7830345C7830365C7830305C7830305C7830325C7830325C7830655C7830305C7830305C7830365C7830305C7831385C7830325C6E5C7830385C7830325C7830345C7830305C7830305C7830305C7830655C7830305C7830345C7830325C7830365C7830305C7830325C7830305C6E5C6E5C7830305C7830325C7830325C7830305C7830305C7830325C7830305C7830655C7830365C7831615C7830365C7830345C7830305C6E5C7830325C7830305C7830305C7831365C7830305C7830365C7830325C7830305C7830345C7830305C7830345C7830365C7831305C7830365C7830385C7830365C7830385C7830325C7830365C7830365C7830305C7830325C7830325C7830305C7830325C7831325C7830305C7830345C783032270A745270320A2E');
|
|
INSERT INTO "simple_mols1_fp" VALUES('arom-4',X'6344617461537472756374732E6344617461537472756374730A4578706C69636974426974566563740A70310A2853275C7865305C7866665C7866665C7866665C7830305C7830315C7830305C7830305A5C7830305C7830305C7830305C7831365C7830365C7830305C7830305C7830305C7830385C7830305C7830325C7830345C7830305C7830325C7830385C7830345C7830325C7830305C7830305C7830325C7830635C7830305C7830345C6E5C7830305C7830305C7830385C7830305C7830365C7830325C7830325C7830345C7830305C7830305C7831305C7830385C7830305C7830345C7830305C7830325C6E5C7830325C7830365C7830305C7830325C7830635C7830305C7831345C7830325C7830305C7830385C7830345C7830305C7830325C7830385C7830325C7830325C7830305C7830325C7830345C7830325C7830305C7830365C7830305C7830305C7830305C7830305C6E5C7830325C7830305C7830385C7830305C7830325C7830305C7830305C7830305C7830305C7830325C6E5C7830305C7830345C7830305C7830305C7830385C7830385C7830635C6E5C7830365C7830325C7830325C7830345C7830325C7830385C783030270A745270320A2E');
|
|
CREATE TABLE ten_elements (
|
|
id integer,
|
|
val integer
|
|
);
|
|
INSERT INTO "ten_elements" VALUES(0,11);
|
|
INSERT INTO "ten_elements" VALUES(2,21);
|
|
INSERT INTO "ten_elements" VALUES(4,31);
|
|
INSERT INTO "ten_elements" VALUES(6,41);
|
|
INSERT INTO "ten_elements" VALUES(8,51);
|
|
INSERT INTO "ten_elements" VALUES(10,61);
|
|
INSERT INTO "ten_elements" VALUES(12,71);
|
|
INSERT INTO "ten_elements" VALUES(14,81);
|
|
INSERT INTO "ten_elements" VALUES(16,91);
|
|
INSERT INTO "ten_elements" VALUES(18,101);
|
|
CREATE TABLE ten_elements_dups (
|
|
id integer,
|
|
val integer
|
|
);
|
|
INSERT INTO "ten_elements_dups" VALUES(0,11);
|
|
INSERT INTO "ten_elements_dups" VALUES(0,11);
|
|
INSERT INTO "ten_elements_dups" VALUES(2,21);
|
|
INSERT INTO "ten_elements_dups" VALUES(2,21);
|
|
INSERT INTO "ten_elements_dups" VALUES(4,31);
|
|
INSERT INTO "ten_elements_dups" VALUES(4,31);
|
|
INSERT INTO "ten_elements_dups" VALUES(6,41);
|
|
INSERT INTO "ten_elements_dups" VALUES(6,41);
|
|
INSERT INTO "ten_elements_dups" VALUES(8,51);
|
|
INSERT INTO "ten_elements_dups" VALUES(8,51);
|
|
INSERT INTO "ten_elements_dups" VALUES(10,61);
|
|
INSERT INTO "ten_elements_dups" VALUES(10,61);
|
|
INSERT INTO "ten_elements_dups" VALUES(12,71);
|
|
INSERT INTO "ten_elements_dups" VALUES(12,71);
|
|
INSERT INTO "ten_elements_dups" VALUES(14,81);
|
|
INSERT INTO "ten_elements_dups" VALUES(14,81);
|
|
INSERT INTO "ten_elements_dups" VALUES(16,91);
|
|
INSERT INTO "ten_elements_dups" VALUES(16,91);
|
|
INSERT INTO "ten_elements_dups" VALUES(18,101);
|
|
INSERT INTO "ten_elements_dups" VALUES(18,101);
|
|
CREATE TABLE fromtext (int_col integer,floatCol double precision,strCol varchar(4));
|
|
INSERT INTO "fromtext" VALUES(1,1.0,'1');
|
|
INSERT INTO "fromtext" VALUES(2,2.4,'1');
|
|
INSERT INTO "fromtext" VALUES(3,3.0,'fiib');
|
|
CREATE TABLE fromtext2 (int_col integer,floatCol double precision,strCol varchar(4));
|
|
INSERT INTO "fromtext2" VALUES(1,1.0,'1');
|
|
INSERT INTO "fromtext2" VALUES(2,2.4,'1');
|
|
INSERT INTO "fromtext2" VALUES(3,3.0,'fiib');
|
|
INSERT INTO "fromtext2" VALUES(4,NULL,'foo');
|
|
CREATE TABLE StorageTest (id varchar(32) not null primary key,label varchar(40),val int);
|
|
INSERT INTO "StorageTest" VALUES('RDCmpd-000-001-1','label1',1);
|
|
INSERT INTO "StorageTest" VALUES('RDCmpd-000-002-2','label2',1);
|
|
INSERT INTO "StorageTest" VALUES('RDCmpd-000-010-1','label10',1);
|
|
CREATE VIEW simple_combined AS
|
|
SELECT id, smiles, autofragmentfp
|
|
FROM simple_mols mols
|
|
JOIN simple_mols_fps fps using (id);
|
|
COMMIT;
|
|
|