The isoenum-webgui GUI Reference¶
Home View¶
The home view allows the user to select a CSV or JSON file or create an example project.
Accepted File Formats¶
CSV¶
CSV
file containingInChI
strings:
Base Identifier
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
CSV
file containing “Base Identifier” header andInChI
strings:
Base Identifier
"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"
"InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"
"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
CSV
file saved from theInChI
Table View:
Name,Base Identifier,ISO,CHG,Repr Identifier
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",13:C:1<br>13:C:2,O:4:-1,"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1"
benzene,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H,,,InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",,,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
JSON¶
JSON
file saved from theInChI
Table View:
{
"d3f60ba7-0098-4af7-999a-a506823539c1": {
"Name": "acetic acid",
"Base Identifier": "InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)",
"Base SVG Str": "<?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\" stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"22.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >HO</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule>\n <cml:atomArray>\n <cml:atom id=\"a1\" elementType=\"C\" x2=\"1.732051\" y2=\"-0.000000\"/>\n <cml:atom id=\"a2\" elementType=\"C\" x2=\"0.866025\" y2=\"0.500000\"/>\n <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n <cml:atom id=\"a4\" elementType=\"O\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n",
"Base SVG": "<a href=\"/molfile/d3f60ba7-0098-4af7-999a-a506823539c1/base\" class=\"popup\"><?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\" stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"22.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >HO</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule>\n <cml:atomArray>\n <cml:atom id=\"a1\" elementType=\"C\" x2=\"1.732051\" y2=\"-0.000000\"/>\n <cml:atom id=\"a2\" elementType=\"C\" x2=\"0.866025\" y2=\"0.500000\"/>\n <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n <cml:atom id=\"a4\" elementType=\"O\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n</a>",
"Base Molfile": "\nOpenBabel08091912052D\n\n 8 7 0 0 0 0 0 0 0 0999 V2000\n 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n 1.7321 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n -0.8115 0.4685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\n 4 8 1 0 0 0 0\nM END\n",
"ISO": "13:C:1<br>13:C:2",
"CHG": "O:4:-1",
"Repr Identifier": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1",
"Repr SVG Str": "<?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\" stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n",
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"Repr Molfile": "\nOpenBabel08091912052D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1.7321 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\nM ISO 1 1 13\nM ISO 1 2 13\nM CHG 1 4 -1\nM END\n",
"record_id": "d3f60ba7-0098-4af7-999a-a506823539c1",
"error_message": ""
},
"3f003e7b-0e5d-40b8-a3f9-cc6581f0ee15": {
"Name": "benzene",
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JSON
file saved from NMR specific tables view:
{
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"Repr Identifier": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1",
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"Repr SVG": "<a href=\"/molfile/d3f60ba7-0098-4af7-999a-a506823539c1/repr\" class=\"popup\"><?xml version=\"1.0\"?>\n<svg version=\"1.1\" id=\"topsvg\"\nxmlns=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\"\nxmlns:cml=\"http://www.xml-cml.org/schema\" x=\"0\" y=\"0\" width=\"200px\" height=\"200px\" viewBox=\"0 0 100 100\">\n<title> - Open Babel Depiction</title>\n<g transform=\"translate(0,0)\">\n<svg width=\"100\" height=\"100\" x=\"0\" y=\"0\" viewBox=\"0 0 149.282 140\"\nfont-family=\"sans-serif\" stroke=\"rgb(76,76,76)\" stroke-width=\"2\" stroke-linecap=\"round\">\n<line x1=\"98.0\" y1=\"93.5\" x2=\"74.6\" y2=\"80.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"71.6\" y1=\"80.0\" x2=\"71.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"77.6\" y1=\"80.0\" x2=\"77.6\" y2=\"53.0\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<line x1=\"74.6\" y1=\"80.0\" x2=\"51.3\" y2=\"93.5\" stroke=\"rgb(76,76,76)\" stroke-width=\"2.0\"/>\n<text x=\"105.282032\" y=\"108.000000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"16\" >CH</text>\n<text x=\"129.282032\" y=\"111.680000\" fill=\"rgb(102,102,102)\" stroke=\"rgb(102,102,102)\" stroke-width=\"1\" font-size=\"13\" >3</text>\n<text x=\"68.641016\" y=\"48.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"44.800000\" y=\"85.888000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >_</text>\n<text x=\"34.000000\" y=\"108.000000\" fill=\"rgb(255,12,12)\" stroke=\"rgb(255,12,12)\" stroke-width=\"1\" font-size=\"16\" >O</text>\n<text x=\"109.282032\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >1</text>\n<text x=\"74.641016\" y=\"80.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >2</text>\n<text x=\"74.641016\" y=\"40.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >3</text>\n<text x=\"40.000000\" y=\"100.000000\" fill=\"rgb(255,0,0)\" stroke=\"rgb(255,0,0)\" stroke-width=\"1\" font-size=\"12\" >4</text>\n</svg>\n<cml:molecule formalCharge=\"-1\">\n <cml:atomArray>\n <cml:atom id=\"a1\" elementType=\"C\" isotope=\"13\" x2=\"1.732051\" y2=\"-0.000000\"/>\n <cml:atom id=\"a2\" elementType=\"C\" isotope=\"13\" x2=\"0.866025\" y2=\"0.500000\"/>\n <cml:atom id=\"a3\" elementType=\"O\" x2=\"0.866025\" y2=\"1.500000\"/>\n <cml:atom id=\"a4\" elementType=\"O\" formalCharge=\"-1\" x2=\"-0.000000\" y2=\"-0.000000\"/>\n </cml:atomArray>\n <cml:bondArray>\n <cml:bond atomRefs2=\"a1 a2\" order=\"1\"/>\n <cml:bond atomRefs2=\"a2 a3\" order=\"2\"/>\n <cml:bond atomRefs2=\"a2 a4\" order=\"1\"/>\n </cml:bondArray>\n</cml:molecule>\n</g>\n<text font-size=\"18.000000\" fill =\"gray\" font-family=\"sans-serif\"\nx=\"10.000000\" y=\"20.000000\" ></text>\n</svg>\n</a>",
"Repr Molfile": "\nOpenBabel08091912052D\n\n 7 6 0 0 0 0 0 0 0 0999 V2000\n 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n -0.0000 -0.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0\n 1.7321 -1.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 2.6587 -0.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0 0\n 1 5 1 0 0 0 0\n 1 6 1 0 0 0 0\n 1 7 1 0 0 0 0\n 2 3 2 0 0 0 0\n 2 4 1 0 0 0 0\nM ISO 1 1 13\nM ISO 1 2 13\nM CHG 1 4 -1\nM END\n",
"record_id": "d3f60ba7-0098-4af7-999a-a506823539c1",
"error_message": "",
"NMR": {
"1D1H": {
"InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1": {
"d3f60ba7-0098-4af7-999a-a506823539c1_1": {
"descr": [
"[1H5,1H6,1H7:C1]HResonance"
],
"inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1",
"me_group": "ME1",
"row_id": "d3f60ba7-0098-4af7-999a-a506823539c1_1"
},
"d3f60ba7-0098-4af7-999a-a506823539c1_2": {
"descr": [
"[1H5,1H6,1H7:C1]HResonance",
"[1H5,1H6,1H7:13C1]J1CH"
],
"inchi": "InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1",
"me_group": "ME2",
"row_id": "d3f60ba7-0098-4af7-999a-a506823539c1_2"
}
}
}
}
}
}
InChI Table View¶
The InChI
Table View provides an editable table interface where the user can
update/change the metabolite name, base identifier, isotopic properties and atom charges.
How to update isotopic properties.¶
Use
isotope:atom:atom_number
format to specifyISO
properties. For example:13:C:1
means that carbon atom at position1
is isotope13
.13:C:2
means that carbon atom at position2
is isotope13
.
How to update charge properties.¶
Use
atom:atom_number:charge
format to specifyCHG
properties. For example:O:4:-1
means that oxygen atom at position4
has charge-1
How to add/remove new row to table.¶
- The user can also add a new editable row by using “Add row” button and insert valid
InChI
string.
- The user can update the row by using the “Update” button to generate base and representative identifiers and their corresponding visualizations.
- The user can remove the row by using the “Remove” button in the corresponding table row.
How to view corresponding Molfile.¶
The user can view the corresponding
Molfile
for both base and representativeInChI
by clicking on the metabolite image (i.e. Base SVG or Repr SVG columns).- Base
Molfile
:
- Repr
Molfile
:
- Base
How to save table view.¶
- The user can save the table into CSV or JSON files to save their progress.
How to generate NMR specific InChI.¶
- To generate NMR specific InChI for metabolites, the user needs to select the appropriate NMR experiment type and click the “Use NMR specific InChI”.
NMR specific InChI Table View¶
- NMR specific
InChI
table view provides the interface where the user can see NMR specificInChI
tables based upon selected NMR experiment type description.
How to select NMR specific InChI.¶
- The user can examine tables that contain “Resonance Description” and corresponding “NMR specific InChI” to save the appropriate identifiers that correspond to peaks in their NMR spectra.
- The user can sort NMR specific tables by “Resonance Description”, “NMR specific InChI”, and “ME Group”.
“ME” stands for “Magnetically Equivalent”
InChI
- ones that have similar “Resonance Description” and identicalInChI
strings.
How to save NMR table view.¶
- The user can save the NMR table into CSV or JSON files to save their progress.
- Save to
JSON
is intended to save the project state, while save toCSV
will create aCSV
file that will contain NMR specificInChI
that can be directly used for data deposition.
Name,Base Identifier,Repr Identifier,Resonance Description,NMR Specific InChI
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1","[1H5,1H6,1H7:C1]HResonance","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1"
acetic acid,"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1,2+1/fC2H3O2/q-1","[1H5,1H6,1H7:C1]HResonance + [1H5,1H6,1H7:13C1]J1CH","InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1/i1+1H3,2+1/fC2H3O2/q-1"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:13C1]J1CH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H9,1H10,1H11:C1]HResonance + [1H9,1H10,1H11:13C1]J1CH + [1H9,1H10,1H11:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:13C2]J1CH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H12,1H13,1H14:C2]HResonance + [1H12,1H13,1H14:13C2]J1CH + [1H12,1H13,1H14:1H15]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1+1H3,3H/t3?,4-"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",[1H15:C3]HResonance,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i3H"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1",[1H15:C3]HResonance + [1H15:13C3]J1CH,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i3+1H"
valine,"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1","[1H15:C3]HResonance + [1H15:1H9,1H10,1H11]J3HH","InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1H3,3H/t3?,4-"