mirror of
https://github.com/rdkit/rdkit.git
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755 lines
24 KiB
SQL
Executable File
755 lines
24 KiB
SQL
Executable File
--
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-- PostgreSQL database dump
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--
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\connect - sysdba
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SET search_path = public, pg_catalog;
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--
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-- TOC entry 2 (OID 18021)
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-- Name: ten_elements; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE ten_elements (
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id integer,
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val integer
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);
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--
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-- TOC entry 3 (OID 18077)
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-- Name: ten_elements_dups; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE ten_elements_dups (
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id integer,
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val integer
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);
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--
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-- TOC entry 4 (OID 18479)
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-- Name: simple_mols; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE simple_mols (
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smiles character varying(15),
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id character varying(7)
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);
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--
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-- TOC entry 5 (OID 18493)
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-- Name: simple_mols_fps; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE simple_mols_fps (
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id character varying(7) NOT NULL,
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autofragmentfp bytea
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);
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--
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-- TOC entry 6 (OID 18514)
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-- Name: simple_combined; Type: VIEW; Schema: public; Owner: sysdba
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--
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CREATE VIEW simple_combined AS
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SELECT mols.id, mols.smiles, fps.autofragmentfp FROM (simple_mols mols JOIN simple_mols_fps fps ON ((fps.id = mols.id)));
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--
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-- TOC entry 7 (OID 19047)
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-- Name: ferro_quant; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE ferro_quant (
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compound character varying(7),
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max_ded integer,
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elconc integer,
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atvol integer,
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has3d integer,
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has4d integer,
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has5d integer,
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isferromagnetic integer
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);
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--
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-- TOC entry 8 (OID 19144)
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-- Name: ferro_noquant; Type: TABLE; Schema: public; Owner: sysdba
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--
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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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--
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-- TOC entry 9 (OID 19249)
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-- Name: ferro_noquant_realact; Type: TABLE; Schema: public; Owner: sysdba
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--
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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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--
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-- TOC entry 10 (OID 19368)
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-- Name: basic_2class; Type: TABLE; Schema: public; Owner: sysdba
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--
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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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--
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-- TOC entry 11 (OID 19382)
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-- Name: float_2class; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE float_2class (
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id character varying(5),
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val double precision,
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act double precision
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);
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--
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-- TOC entry 12 (OID 58741)
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-- Name: bit_ensemble_test; Type: TABLE; Schema: public; Owner: sysdba
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--
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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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--
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-- TOC entry 13 (OID 160034)
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-- Name: test_view; Type: VIEW; Schema: public; Owner: sysdba
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--
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CREATE VIEW test_view AS
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SELECT ten_elements.val, ten_elements.id FROM ten_elements;
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--
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-- TOC entry 14 (OID 160035)
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-- Name: new_table; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE new_table (
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id integer,
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val1 integer,
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val2 integer
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);
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--
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-- TOC entry 15 (OID 160047)
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-- Name: fromtext; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE fromtext (
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int_col integer,
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floatcol double precision,
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strcol character varying(4)
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);
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--
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-- TOC entry 16 (OID 160052)
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-- Name: fromtext2; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE fromtext2 (
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int_col integer,
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floatcol double precision,
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strcol character varying(4)
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);
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--
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-- TOC entry 17 (OID 160058)
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-- Name: storagetest; Type: TABLE; Schema: public; Owner: sysdba
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--
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CREATE TABLE storagetest (
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id character varying(32) NOT NULL,
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label character varying(40),
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val integer
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);
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--
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-- Data for TOC entry 20 (OID 18021)
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-- Name: ten_elements; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY ten_elements (id, val) FROM stdin;
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0 11
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2 21
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4 31
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6 41
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8 51
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10 61
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12 71
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14 81
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16 91
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18 101
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\.
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--
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-- Data for TOC entry 21 (OID 18077)
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-- Name: ten_elements_dups; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY ten_elements_dups (id, val) FROM stdin;
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0 11
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0 11
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2 21
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2 21
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4 31
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4 31
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6 41
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6 41
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8 51
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8 51
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10 61
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10 61
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12 71
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12 71
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14 81
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14 81
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16 91
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16 91
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18 101
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18 101
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\.
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--
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-- Data for TOC entry 22 (OID 18479)
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-- Name: simple_mols; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY simple_mols (smiles, id) FROM stdin;
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COC ether-1
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CC(=O)O acid-1
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c1ccccc1 arom-1
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CCOC ether-2
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CCC(=O)O acid-2
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Cc1ccccc1 arom-2
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CCOCC ether-3
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CC(C)C(=O)O acid-3
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Cc1cc(C)ccc1 arom-3
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CCCOCC ether-4
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CCC(C)C(=O)O acid-4
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Cc1cc(C)cc(C)c1 arom-4
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\.
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--
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-- Data for TOC entry 23 (OID 18493)
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-- Name: simple_mols_fps; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY simple_mols_fps (id, autofragmentfp) FROM stdin;
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ether-1 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U\\025àÿÿÿ\\200\\000\\000\\000\\010\\000\\000\\000@6\\022\\002\\014\\036\\016,\\002tRq\\002.
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acid-1 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U&àÿÿÿ\\200\\000\\000\\000\\031\\000\\000\\000\\002(\\000\\006\\006\\000\\014\\004\\000\\000\\012\\012\\006\\000\\022\\020\\004\\026\\006\\000\\004\\020\\010\\000\\000\\020tRq\\002.
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arom-1 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U$àÿÿÿ\\200\\000\\000\\000\\027\\000\\000\\000:\\020\\000\\010\\000\\024\\026\\006\\010\\002\\014\\002\\000\\006\\010\\014\\012\\000\\000\\004\\004\\000\\010\\004tRq\\002.
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ether-2 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U àÿÿÿ\\200\\000\\000\\000\\023\\000\\000\\000(\\026\\016\\002\\000\\014\\022\\022\\000\\000\\014\\004\\000\\026\\010\\004\\036\\002\\010\\002tRq\\002.
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acid-2 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U2àÿÿÿ\\200\\000\\000\\000%\\000\\000\\000\\002\\010\\022\\006\\002\\000\\006\\004\\000\\000\\006\\004\\004\\000\\000\\012\\010\\000\\006\\000\\022\\000\\016\\004\\020\\002\\000\\002\\002\\000\\004\\004\\000\\010\\010\\000\\000\\020tRq\\002.
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arom-2 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(UFàÿÿÿ\\200\\000\\000\\0009\\000\\000\\000\\002\\000\\016\\016\\000\\006\\012\\010\\000\\002\\000\\000\\006\\000\\000\\000\\004\\000\\000\\000\\006\\000\\016\\000\\000\\000\\004\\000\\000\\004\\000\\002\\002\\002\\002\\000\\002\\000\\000\\000\\002\\010\\004\\000\\000\\002\\000\\010\\000\\000\\000\\002\\000\\002\\000\\010\\000\\002tRq\\002.
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ether-3 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U"àÿÿÿ\\200\\000\\000\\000\\025\\000\\000\\000\\030\\016\\026\\016\\002\\000\\014\\022\\022\\000\\000\\014\\004\\000\\026\\010\\000\\002\\036\\002\\010\\002tRq\\002.
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acid-3 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U<àÿÿÿ\\200\\000\\000\\000/\\000\\000\\000\\002\\010\\022\\006\\002\\000\\000\\004\\004\\000\\000\\002\\002\\004\\000\\002\\000\\000\\000\\010\\004\\002\\000\\000\\004\\000\\016\\002\\000\\016\\004\\020\\002\\000\\002\\002\\000\\004\\004\\000\\004\\002\\010\\000\\000\\010\\000\\004tRq\\002.
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arom-3 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(Udàÿÿÿ\\000\\001\\000\\000W\\000\\000\\000\\004\\016\\030\\000\\002\\004\\006\\000\\004\\000\\000\\006\\000\\002\\004\\000\\014\\016\\000\\000\\002\\000\\000\\000\\000\\004\\004\\012\\000\\002\\004\\014\\004\\000\\000\\002\\000\\010\\000\\002\\002\\000\\016\\000\\004\\014\\022\\000\\004\\000\\016\\006\\004\\010\\002\\002\\006\\000\\000\\004\\016\\002\\002\\004\\000\\006\\000\\000\\000\\002\\002\\002\\004\\000\\000\\000\\002\\020\\000\\000\\000\\000\\004\\006\\012\\000\\010\\004tRq\\002.
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ether-4 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(U,àÿÿÿ\\200\\000\\000\\000\\037\\000\\000\\000\\000\\012\\012\\006\\006\\014\\010\\016\\002\\000\\014\\010\\010\\020\\000\\000\\000\\014\\004\\000\\020\\002\\000\\002\\004\\000\\002\\004\\030\\002\\010\\002tRq\\002.
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acid-4 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(UOàÿÿÿ\\200\\000\\000\\000B\\000\\000\\000\\000\\000\\010\\000\\004\\012\\000\\004\\002\\000\\000\\004\\002\\000\\000\\000\\002\\000\\000\\000\\002\\000\\002\\000\\000\\000\\004\\002\\004\\002\\000\\000\\002\\000\\000\\002\\002\\000\\004\\002\\000\\010\\000\\002\\004\\000\\002\\012\\002\\000\\002\\002\\000\\004\\004\\000\\002\\000\\000\\000\\010\\000\\000\\004\\002\\000\\004tRq\\002.
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arom-4 cDataStructs.cDataStructs\\012ExplicitBitVect\\012q\\001(Uhàÿÿÿ\\000\\001\\000\\000[\\000\\000\\000\\004\\016\\030\\000\\002\\004\\006\\000\\004\\000\\000\\006\\000\\002\\004\\000\\014\\016\\000\\000\\002\\000\\000\\000\\000\\004\\004\\012\\000\\002\\004\\014\\004\\000\\000\\002\\000\\010\\000\\002\\002\\000\\016\\000\\004\\014\\022\\000\\000\\002\\000\\016\\006\\004\\010\\002\\002\\006\\000\\000\\004\\016\\002\\002\\004\\000\\006\\000\\000\\000\\002\\000\\000\\002\\004\\000\\000\\000\\002\\004\\012\\000\\000\\000\\000\\004\\000\\004\\012\\000\\010\\004tRq\\002.
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\.
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--
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-- Data for TOC entry 24 (OID 19047)
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-- Name: ferro_quant; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY ferro_quant (compound, max_ded, elconc, atvol, has3d, has4d, has5d, isferromagnetic) FROM stdin;
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AlFe3 2 1 1 1 0 0 1
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Co2Nb 1 0 2 1 1 0 0
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Co2Y 1 0 2 1 1 0 0
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Co3Ir 1 2 1 1 0 1 1
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Co3Ir7 1 2 1 1 0 1 0
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Co3Pt 1 2 1 1 0 1 1
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Co3Rh 1 2 1 1 1 0 1
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Co4Os 1 2 0 1 0 1 1
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Co4Rh 1 2 0 1 1 0 1
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Co4Ru 1 2 0 1 1 0 1
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CoHf 1 0 2 1 0 1 0
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CoIr 1 1 1 1 0 1 0
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CoOs 1 1 1 1 0 1 0
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CoRu 1 1 1 1 1 0 0
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CoSc 1 0 2 1 0 0 0
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CoTi 1 0 1 1 0 0 0
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CoTi2 1 0 2 1 0 0 0
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CoV3 1 0 1 1 0 0 0
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CoZr 1 0 2 1 1 0 0
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Cr 2 0 1 1 0 0 0
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Cr2Hf 2 0 2 1 0 1 0
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Cr2Nb 2 0 2 1 1 0 0
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Cr2Ta 2 0 2 1 0 1 0
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Cr2Ti 2 0 2 1 0 0 0
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Cr2Zr 2 0 2 1 1 0 0
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Cr3Ir 2 0 1 1 0 1 0
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Cr3Os 2 0 1 1 0 1 0
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Cr3Pt 2 0 1 1 0 1 0
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Cr3Rh 2 0 1 1 1 0 0
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Cr3Ru 2 0 1 1 1 0 0
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CrPt3 2 1 2 1 0 1 1
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CrPt3 2 1 2 1 0 1 1
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CrPt4 2 1 2 1 0 1 1
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Fe 2 1 1 1 0 0 1
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Fe13Pd7 2 1 1 1 1 0 1
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Fe13Pt7 2 1 1 1 0 1 1
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Fe16Rh 2 1 1 1 1 0 1
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Fe32Pt 2 1 1 1 0 1 1
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Fe3Pd 2 1 1 1 1 0 1
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Fe3Pt 2 1 1 1 0 1 1
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Fe3Pt17 2 1 2 1 0 1 1
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Fe3Rh7 2 1 1 1 1 0 1
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Fe9Pt 2 1 1 1 0 1 1
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Fe9Rh 2 1 1 1 1 0 1
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FeCo 2 2 0 1 0 0 1
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FeNi3 2 2 0 1 0 0 1
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FePd26 2 1 2 1 1 0 1
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FePt 2 1 1 1 0 1 1
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FePt3 2 1 1 1 0 1 1
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FeRh 2 1 1 1 1 0 1
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HfIr3 0 0 2 0 0 1 0
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HfMo2 1 0 2 0 1 1 0
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HfNi2 1 0 2 1 0 1 0
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HfOs 1 0 2 0 0 1 0
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HfPt 0 0 2 0 0 1 0
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HfRh3 0 0 2 0 1 1 0
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HfRu 1 0 2 0 1 1 0
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HfTc 1 0 2 0 1 1 0
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HfV2 1 0 2 1 0 1 0
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HfW2 1 0 2 0 0 1 0
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Ir 0 1 1 0 0 1 0
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Ir2Sc 0 0 2 1 0 1 0
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Ir2Y 0 0 2 0 1 1 0
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Ir2Zr 0 0 2 0 1 1 0
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Ir3Nb 1 0 2 0 1 1 0
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Ir3Ta 0 0 2 0 0 1 0
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Ir3Ti 0 0 1 1 0 1 0
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Ir3V 1 1 1 1 0 1 0
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IrNb3 1 0 2 0 1 1 0
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IrSc 0 0 2 1 0 1 0
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IrTi3 0 0 2 1 0 1 0
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IrV3 1 0 1 1 0 1 0
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IrY 0 0 2 0 1 1 0
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IrZr 0 0 2 0 1 1 0
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Mn 2 1 1 1 0 0 1
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Mn2Pt3 2 1 2 1 0 1 1
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Mn3Pt 2 1 1 1 0 1 1
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MnNi 2 1 1 1 0 0 1
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MnNi3 2 2 0 1 0 0 1
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MnPd 2 1 2 1 1 0 1
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MnPd3 2 1 1 1 1 0 1
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MnPt 2 1 2 1 0 1 1
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MnPt3 2 1 2 1 0 1 1
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Mo 1 0 2 0 1 0 0
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Nb 1 0 2 0 1 0 0
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Ni 1 2 0 1 0 0 1
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NiPd 1 2 1 1 1 0 1
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NiPt 1 2 1 1 0 1 1
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NiRh 1 2 1 1 1 0 0
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Pd 0 1 2 0 1 0 0
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Pt 0 1 2 0 0 1 0
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Rh 0 1 1 0 1 0 0
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Ta 0 0 2 0 0 1 0
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V 1 0 1 1 0 0 0
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W 1 0 2 0 0 1 0
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\.
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--
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-- Data for TOC entry 25 (OID 19144)
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-- Name: ferro_noquant; Type: TABLE DATA; Schema: public; Owner: sysdba
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--
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COPY ferro_noquant (compound, elconc, atvol, has3d, has4d, has5d, max_ded, isferromagnetic) FROM stdin;
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FeCo 0.734059888337 11.579436685 1 0 0 3.53454303741 1
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Ni 0.917132325319 10.903552 1 0 0 1.89935600758 1
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Fe 0.676821728076 11.8199515 1 0 0 3.53454303741 1
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AlFe3 0.55352822994 12.1945 1 0 0 3.53454303741 1
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Mn 0.592219012066 11.8199515 1 0 0 4.20857000351 1
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FeNi3 0.847581242231 11.2083650825 1 0 0 3.53454303741 1
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Fe3Pd 0.610901434436 13.9138648575 1 1 0 3.53454303741 1
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HfV2 0.139474782705 33.458855975 1 0 1 2.28774404526 0
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Pd 0.679533993934 14.71596725 0 1 0 0 0
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FePt3 0.654602335855 14.5126277125 1 0 1 3.53454303741 1
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CrPt3 0.619669341609 14.523874905 1 0 1 3.67481803894 1
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Fe3Pt 0.655167614325 12.97377925 1 0 1 3.53454303741 1
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Cr3Rh 0.528844066155 12.76368675 1 1 0 3.67481803894 1
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Pt 0.66405154315 15.059072 0 0 1 0.708856999874 0
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Cr3Ir 0.525127756509 12.8540148875 1 0 1 3.67481803894 0
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V 0.363060641874 13.771804 1 0 0 2.28774404526 0
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Cr3Ru 0.507626409314 12.80469235 1 1 0 3.67481803894 0
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Co2Nb 0.295973106247 25.9032544 1 1 0 2.7561609745 0
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CoTi2 0.223081584245 25.4017680833 1 0 0 2.7561609745 0
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Cr3Os 0.506002525507 12.8457856875 1 0 1 3.67481803894 0
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CoTi 0.483896935837 13.43261244 1 0 0 2.7561609745 0
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Nb 0.278264741075 17.9685 0 1 0 2.32224798203 0
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Cr3Pt 0.537319075144 13.027640975 1 0 1 3.67481803894 0
|
|
Cr2Nb 0.202560378073 27.9751979167 1 1 0 3.67481803894 0
|
|
Rh 0.656072313748 13.718 0 1 0 1.34492301941 0
|
|
IrTi3 0.334192112374 15.7095269625 1 0 1 1.65175902843 0
|
|
Ta 0.27575031592 18.1323455 0 0 1 1.56566202641 0
|
|
CoZr 0.398968508292 16.29201269 1 1 0 2.7561609745 0
|
|
Co2Y 0.223929923609 31.2597793417 1 1 0 2.7561609745 0
|
|
Cr2Ta 0.20160161711 28.1082401417 1 0 1 3.67481803894 0
|
|
Ir2Sc 0.211811319911 33.0482809083 1 0 1 1.65175902843 0
|
|
CoHf 0.410425114374 15.83723747 1 0 1 2.7561609745 0
|
|
Ir2Zr 0.220813826304 33.210480775 0 1 1 1.65175902843 0
|
|
Ir 0.635782877604 14.155776 0 0 1 1.65175902843 0
|
|
IrNb3 0.354710173223 16.9152182625 0 1 1 2.32224798203 0
|
|
IrV3 0.437299330113 13.7205789875 1 0 1 2.28774404526 0
|
|
IrZr 0.355888707002 18.264136715 0 1 1 1.65175902843 0
|
|
CoV3 0.469782020722 12.7718808625 1 0 0 2.7561609745 0
|
|
HfRh3 0.518200999109 14.9555867575 0 1 1 1.34492301941 0
|
|
HfIr3 0.512284018996 15.128326695 0 0 1 1.65175902843 0
|
|
HfTc 0.314593269655 17.4828915 0 1 1 2.99570298195 0
|
|
HfPt 0.415451631385 16.8491335 0 0 1 1.00957000256 0
|
|
Ir3Ti 0.545346664721 14.2111440325 1 0 1 1.65175902843 0
|
|
Cr 0.502346965021 11.943936 1 0 0 3.67481803894 0
|
|
HfNi2 0.291468422875 27.4472271167 1 0 1 1.89935600758 0
|
|
Mo 0.38392782157 15.6279375 0 1 0 2.92410993576 0
|
|
Cr2Zr 0.170400540374 31.2988052833 1 1 0 3.67481803894 0
|
|
Ir2Y 0.197054630259 35.5231439667 0 1 1 1.65175902843 0
|
|
Cr2Hf 0.175826907904 30.332862 1 0 1 3.67481803894 0
|
|
Ir3V 0.577685281306 13.8483708325 1 0 1 2.28774404526 0
|
|
HfMo2 0.14900548029 35.7928669667 0 1 1 2.92410993576 0
|
|
Cr2Ti 0.190316268905 28.023528225 1 0 0 3.67481803894 0
|
|
CoSc 0.385761868518 15.553636815 1 0 0 2.7561609745 0
|
|
W 0.380294459465 15.777248 0 0 1 2.13846206665 0
|
|
HfW2 0.146370867336 36.43712325 0 0 1 2.13846206665 0
|
|
IrY 0.305312436393 19.652 0 1 1 1.65175902843 0
|
|
Ir3Nb 0.542371383308 14.75004074 0 1 1 2.32224798203 0
|
|
Ir3Ta 0.545307648931 14.670617615 0 0 1 1.65175902843 0
|
|
HfRu 0.357760253062 16.771007815 0 1 1 1.89930105209 0
|
|
IrSc 0.364158701622 16.47633291 1 0 1 1.65175902843 0
|
|
HfOs 0.353141211025 16.99037046 0 0 1 2.19160604477 0
|
|
CoPt 0.711237553343 13.357 1 0 1 2.7561609745 1
|
|
MnNi 0.715485369808 11.88004725 1 0 0 4.20857000351 1
|
|
MnPd 0.57281499373 14.8389970462 1 1 0 4.20857000351 1
|
|
MnPt 0.579019073569 14.68 1 0 1 4.20857000351 1
|
|
NiPt 0.762940221016 13.1071868078 1 0 1 1.89935600758 1
|
|
CoPt3 0.693630451435 14.0564762977 1 0 1 2.7561609745 1
|
|
Cr3Pt 0.52048373619 13.4490273437 1 0 1 3.67481803894 1
|
|
CrPt3 0.619669341641 14.5238749043 1 0 1 3.67481803894 1
|
|
FePt 0.63528643082 14.1668380803 1 0 1 3.53454303741 1
|
|
Mn3Pt 0.550484678757 14.0785026343 1 0 1 4.20857000351 1
|
|
MnNi3 0.797682514859 11.5960922143 1 0 0 4.20857000351 1
|
|
MnPt3 0.627116911982 14.7500407392 1 0 1 4.20857000351 1
|
|
Cr4Pt 0.521967101489 13.027640977 1 0 1 3.67481803894 1
|
|
FeRh 0.636606657779 13.3520438345 1 1 0 3.53454303741 1
|
|
Co3Pt 0.749745284698 12.337523408 1 0 1 2.7561609745 1
|
|
Co4Os 0.773638394777 11.37482325 1 0 1 2.7561609745 1
|
|
Co4Ru 0.767173483555 11.470678 1 1 0 2.7561609745 1
|
|
CoRh 0.728289934974 12.35771575 1 1 0 2.7561609745 1
|
|
CrPt 0.529327190925 15.113525504 1 0 1 3.67481803894 1
|
|
CrPt4 0.631970074197 14.557651344 1 0 1 3.67481803894 1
|
|
Fe13Pd7 0.641773222364 13.5561904063 1 1 0 3.53454303741 1
|
|
Fe13Pt7 0.644834950054 13.4918245347 1 0 1 3.53454303741 1
|
|
Fe3Pt17 0.657625302294 14.7500407392 1 0 1 3.53454303741 1
|
|
Fe3Rh7 0.648586371291 13.4137878702 1 1 0 3.53454303741 1
|
|
FePd26 0.675906847437 14.6853460112 1 1 0 3.53454303741 1
|
|
Mn2Pt3 0.59614900293 14.761410246 1 0 1 4.20857000351 1
|
|
MnPd3 0.692173333021 13.3637046657 1 1 0 4.20857000351 1
|
|
NiPd 0.752482590563 13.289344 1 1 0 1.89935600758 1
|
|
NiRh 0.759710124228 12.5047695128 1 1 0 1.89935600758 0
|
|
Fe2Hf 0.46150987372 14.4453391927 1 0 1 3.53454303741 1
|
|
Fe2Zr 0.449503092939 14.8311919793 1 1 0 3.53454303741 1
|
|
Co3Ir 0.750380223096 11.9939195131 1 0 1 2.7561609745 1
|
|
Co3Ir7 0.744357269808 12.0909680943 1 0 1 2.7561609745 0
|
|
Co3Rh 0.750380223096 11.9939195131 1 1 0 2.7561609745 1
|
|
Co4Rh 0.772980027292 11.6432503845 1 1 0 2.7561609745 1
|
|
CoIr 0.720410936244 12.4928697598 1 0 1 2.7561609745 0
|
|
CoOs 0.680645456475 12.4881462429 1 0 1 2.7561609745 0
|
|
CoRu 0.697198731059 12.1916458269 1 1 0 2.7561609745 0
|
|
Fe16Rh 0.668851387723 12.0487505556 1 1 0 3.53454303741 1
|
|
Fe32Pt 0.672765581933 11.9812996935 1 0 1 3.53454303741 1
|
|
Fe9Pt 0.662584205604 12.3757854936 1 0 1 3.53454303741 1
|
|
Fe9Rh 0.664715105171 12.1856716313 1 1 0 3.53454303741 1
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 26 (OID 19249)
|
|
-- Name: ferro_noquant_realact; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY ferro_noquant_realact (compound, elconc, atvol, has3d, has4d, has5d, max_ded, isferromagnetic) FROM stdin;
|
|
FeCo 0.734059888337 11.579436685 1 0 0 3.53454303741 1.1
|
|
Ni 0.917132325319 10.903552 1 0 0 1.89935600758 1.1
|
|
Fe 0.676821728076 11.8199515 1 0 0 3.53454303741 1.1
|
|
AlFe3 0.55352822994 12.1945 1 0 0 3.53454303741 1.1
|
|
Mn 0.592219012066 11.8199515 1 0 0 4.20857000351 1.1
|
|
FeNi3 0.847581242231 11.2083650825 1 0 0 3.53454303741 1.1
|
|
Fe3Pd 0.610901434436 13.9138648575 1 1 0 3.53454303741 1.1
|
|
HfV2 0.139474782705 33.458855975 1 0 1 2.28774404526 0.1
|
|
Pd 0.679533993934 14.71596725 0 1 0 0 0.1
|
|
FePt3 0.654602335855 14.5126277125 1 0 1 3.53454303741 1.1
|
|
CrPt3 0.619669341609 14.523874905 1 0 1 3.67481803894 1.1
|
|
Fe3Pt 0.655167614325 12.97377925 1 0 1 3.53454303741 1.1
|
|
Cr3Rh 0.528844066155 12.76368675 1 1 0 3.67481803894 1.1
|
|
Pt 0.66405154315 15.059072 0 0 1 0.708856999874 0.1
|
|
Cr3Ir 0.525127756509 12.8540148875 1 0 1 3.67481803894 0.1
|
|
V 0.363060641874 13.771804 1 0 0 2.28774404526 0.1
|
|
Cr3Ru 0.507626409314 12.80469235 1 1 0 3.67481803894 0.1
|
|
Co2Nb 0.295973106247 25.9032544 1 1 0 2.7561609745 0.1
|
|
CoTi2 0.223081584245 25.4017680833 1 0 0 2.7561609745 0.1
|
|
Cr3Os 0.506002525507 12.8457856875 1 0 1 3.67481803894 0.1
|
|
CoTi 0.483896935837 13.43261244 1 0 0 2.7561609745 0.1
|
|
Nb 0.278264741075 17.9685 0 1 0 2.32224798203 0.1
|
|
Cr3Pt 0.537319075144 13.027640975 1 0 1 3.67481803894 0.1
|
|
Cr2Nb 0.202560378073 27.9751979167 1 1 0 3.67481803894 0.1
|
|
Rh 0.656072313748 13.718 0 1 0 1.34492301941 0.1
|
|
IrTi3 0.334192112374 15.7095269625 1 0 1 1.65175902843 0.1
|
|
Ta 0.27575031592 18.1323455 0 0 1 1.56566202641 0.1
|
|
CoZr 0.398968508292 16.29201269 1 1 0 2.7561609745 0.1
|
|
Co2Y 0.223929923609 31.2597793417 1 1 0 2.7561609745 0.1
|
|
Cr2Ta 0.20160161711 28.1082401417 1 0 1 3.67481803894 0.1
|
|
Ir2Sc 0.211811319911 33.0482809083 1 0 1 1.65175902843 0.1
|
|
CoHf 0.410425114374 15.83723747 1 0 1 2.7561609745 0.1
|
|
Ir2Zr 0.220813826304 33.210480775 0 1 1 1.65175902843 0.1
|
|
Ir 0.635782877604 14.155776 0 0 1 1.65175902843 0.1
|
|
IrNb3 0.354710173223 16.9152182625 0 1 1 2.32224798203 0.1
|
|
IrV3 0.437299330113 13.7205789875 1 0 1 2.28774404526 0.1
|
|
IrZr 0.355888707002 18.264136715 0 1 1 1.65175902843 0.1
|
|
CoV3 0.469782020722 12.7718808625 1 0 0 2.7561609745 0.1
|
|
HfRh3 0.518200999109 14.9555867575 0 1 1 1.34492301941 0.1
|
|
HfIr3 0.512284018996 15.128326695 0 0 1 1.65175902843 0.1
|
|
HfTc 0.314593269655 17.4828915 0 1 1 2.99570298195 0.1
|
|
HfPt 0.415451631385 16.8491335 0 0 1 1.00957000256 0.1
|
|
Ir3Ti 0.545346664721 14.2111440325 1 0 1 1.65175902843 0.1
|
|
Cr 0.502346965021 11.943936 1 0 0 3.67481803894 0.1
|
|
HfNi2 0.291468422875 27.4472271167 1 0 1 1.89935600758 0.1
|
|
Mo 0.38392782157 15.6279375 0 1 0 2.92410993576 0.1
|
|
Cr2Zr 0.170400540374 31.2988052833 1 1 0 3.67481803894 0.1
|
|
Ir2Y 0.197054630259 35.5231439667 0 1 1 1.65175902843 0.1
|
|
Cr2Hf 0.175826907904 30.332862 1 0 1 3.67481803894 0.1
|
|
Ir3V 0.577685281306 13.8483708325 1 0 1 2.28774404526 0.1
|
|
HfMo2 0.14900548029 35.7928669667 0 1 1 2.92410993576 0.1
|
|
Cr2Ti 0.190316268905 28.023528225 1 0 0 3.67481803894 0.1
|
|
CoSc 0.385761868518 15.553636815 1 0 0 2.7561609745 0.1
|
|
W 0.380294459465 15.777248 0 0 1 2.13846206665 0.1
|
|
HfW2 0.146370867336 36.43712325 0 0 1 2.13846206665 0.1
|
|
IrY 0.305312436393 19.652 0 1 1 1.65175902843 0.1
|
|
Ir3Nb 0.542371383308 14.75004074 0 1 1 2.32224798203 0.1
|
|
Ir3Ta 0.545307648931 14.670617615 0 0 1 1.65175902843 0.1
|
|
HfRu 0.357760253062 16.771007815 0 1 1 1.89930105209 0.1
|
|
IrSc 0.364158701622 16.47633291 1 0 1 1.65175902843 0.1
|
|
HfOs 0.353141211025 16.99037046 0 0 1 2.19160604477 0.1
|
|
CoPt 0.711237553343 13.357 1 0 1 2.7561609745 1.1
|
|
MnNi 0.715485369808 11.88004725 1 0 0 4.20857000351 1.1
|
|
MnPd 0.57281499373 14.8389970462 1 1 0 4.20857000351 1.1
|
|
MnPt 0.579019073569 14.68 1 0 1 4.20857000351 1.1
|
|
NiPt 0.762940221016 13.1071868078 1 0 1 1.89935600758 1.1
|
|
CoPt3 0.693630451435 14.0564762977 1 0 1 2.7561609745 1.1
|
|
Cr3Pt 0.52048373619 13.4490273437 1 0 1 3.67481803894 1.1
|
|
CrPt3 0.619669341641 14.5238749043 1 0 1 3.67481803894 1.1
|
|
FePt 0.63528643082 14.1668380803 1 0 1 3.53454303741 1.1
|
|
Mn3Pt 0.550484678757 14.0785026343 1 0 1 4.20857000351 1.1
|
|
MnNi3 0.797682514859 11.5960922143 1 0 0 4.20857000351 1.1
|
|
MnPt3 0.627116911982 14.7500407392 1 0 1 4.20857000351 1.1
|
|
Cr4Pt 0.521967101489 13.027640977 1 0 1 3.67481803894 1.1
|
|
FeRh 0.636606657779 13.3520438345 1 1 0 3.53454303741 1.1
|
|
Co3Pt 0.749745284698 12.337523408 1 0 1 2.7561609745 1.1
|
|
Co4Os 0.773638394777 11.37482325 1 0 1 2.7561609745 1.1
|
|
Co4Ru 0.767173483555 11.470678 1 1 0 2.7561609745 1.1
|
|
CoRh 0.728289934974 12.35771575 1 1 0 2.7561609745 1.1
|
|
CrPt 0.529327190925 15.113525504 1 0 1 3.67481803894 1.1
|
|
CrPt4 0.631970074197 14.557651344 1 0 1 3.67481803894 1.1
|
|
Fe13Pd7 0.641773222364 13.5561904063 1 1 0 3.53454303741 1.1
|
|
Fe13Pt7 0.644834950054 13.4918245347 1 0 1 3.53454303741 1.1
|
|
Fe3Pt17 0.657625302294 14.7500407392 1 0 1 3.53454303741 1.1
|
|
Fe3Rh7 0.648586371291 13.4137878702 1 1 0 3.53454303741 1.1
|
|
FePd26 0.675906847437 14.6853460112 1 1 0 3.53454303741 1.1
|
|
Mn2Pt3 0.59614900293 14.761410246 1 0 1 4.20857000351 1.1
|
|
MnPd3 0.692173333021 13.3637046657 1 1 0 4.20857000351 1.1
|
|
NiPd 0.752482590563 13.289344 1 1 0 1.89935600758 1.1
|
|
NiRh 0.759710124228 12.5047695128 1 1 0 1.89935600758 0.1
|
|
Fe2Hf 0.46150987372 14.4453391927 1 0 1 3.53454303741 1.1
|
|
Fe2Zr 0.449503092939 14.8311919793 1 1 0 3.53454303741 1.1
|
|
Co3Ir 0.750380223096 11.9939195131 1 0 1 2.7561609745 1.1
|
|
Co3Ir7 0.744357269808 12.0909680943 1 0 1 2.7561609745 0.1
|
|
Co3Rh 0.750380223096 11.9939195131 1 1 0 2.7561609745 1.1
|
|
Co4Rh 0.772980027292 11.6432503845 1 1 0 2.7561609745 1.1
|
|
CoIr 0.720410936244 12.4928697598 1 0 1 2.7561609745 0.1
|
|
CoOs 0.680645456475 12.4881462429 1 0 1 2.7561609745 0.1
|
|
CoRu 0.697198731059 12.1916458269 1 1 0 2.7561609745 0.1
|
|
Fe16Rh 0.668851387723 12.0487505556 1 1 0 3.53454303741 1.1
|
|
Fe32Pt 0.672765581933 11.9812996935 1 0 1 3.53454303741 1.1
|
|
Fe9Pt 0.662584205604 12.3757854936 1 0 1 3.53454303741 1.1
|
|
Fe9Rh 0.664715105171 12.1856716313 1 1 0 3.53454303741 1.1
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 27 (OID 19368)
|
|
-- Name: basic_2class; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY basic_2class (id, val, act) FROM stdin;
|
|
id-1 1 0
|
|
id-2 23 1
|
|
id-3 4 0
|
|
id-4 6 1
|
|
id-5 321 0
|
|
id-6 885 1
|
|
id-7 252 0
|
|
id-8 1351.1 1
|
|
id-9 3215 0
|
|
id-10 2585 1
|
|
id-11 55 0
|
|
id-12 12 1
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 28 (OID 19382)
|
|
-- Name: float_2class; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY float_2class (id, val, act) FROM stdin;
|
|
id-1 1 -0.1
|
|
id-2 23 1.2
|
|
id-3 4 0.5
|
|
id-4 6 1.01
|
|
id-5 321 0.7
|
|
id-6 885 2
|
|
id-7 252 0
|
|
id-8 1351.1 1.1
|
|
id-9 3215 -0.9
|
|
id-10 2585 1.3
|
|
id-11 55 0.9
|
|
id-12 12 3
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 29 (OID 58741)
|
|
-- Name: bit_ensemble_test; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY bit_ensemble_test (id, bit_1, bit_3, bit_4, act) FROM stdin;
|
|
foo 0 0 0 1
|
|
foo 1 1 0 1
|
|
foo 1 0 1 1
|
|
foo 1 0 1 1
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 30 (OID 160035)
|
|
-- Name: new_table; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY new_table (id, val1, val2) FROM stdin;
|
|
0 1 0
|
|
1 2 2
|
|
2 3 4
|
|
3 4 6
|
|
4 5 8
|
|
5 6 10
|
|
6 7 12
|
|
7 8 14
|
|
8 9 16
|
|
9 10 18
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 31 (OID 160047)
|
|
-- Name: fromtext; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY fromtext (int_col, floatcol, strcol) FROM stdin;
|
|
1 1 1
|
|
2 2.4 1
|
|
3 3 fiib
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 32 (OID 160052)
|
|
-- Name: fromtext2; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY fromtext2 (int_col, floatcol, strcol) FROM stdin;
|
|
1 1 1
|
|
2 2.4 1
|
|
3 3 fiib
|
|
4 \N foo
|
|
\.
|
|
|
|
|
|
--
|
|
-- Data for TOC entry 33 (OID 160058)
|
|
-- Name: storagetest; Type: TABLE DATA; Schema: public; Owner: sysdba
|
|
--
|
|
|
|
COPY storagetest (id, label, val) FROM stdin;
|
|
RDCmpd-000-001-1 label1 1
|
|
RDCmpd-000-002-2 label2 1
|
|
RDCmpd-000-010-1 label10 1
|
|
\.
|
|
|
|
|
|
--
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-- TOC entry 18 (OID 18498)
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-- Name: simple_mols_fps_pkey; Type: CONSTRAINT; Schema: public; Owner: sysdba
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--
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ALTER TABLE ONLY simple_mols_fps
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ADD CONSTRAINT simple_mols_fps_pkey PRIMARY KEY (id);
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--
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-- TOC entry 19 (OID 160060)
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-- Name: storagetest_pkey; Type: CONSTRAINT; Schema: public; Owner: sysdba
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--
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ALTER TABLE ONLY storagetest
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ADD CONSTRAINT storagetest_pkey PRIMARY KEY (id);
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