#1 Search issues and double/bad entries

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opened 2 years ago by loic · 0 comments
loic commented 2 years ago

Double entry in Chemeo (two cas numbers also on NIST) and no result on inchi search?

  • 25154-53-4, 534-15-6, 1,1-Dimethoxyethane, COC(C)OC, 1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
  • 55963-79-6, 58-89-9, Lindane, ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl, InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+

double name entry in NIST and Chemeo (one cas)

  • Pentyl tert-butyl ether and Amyl-t-butyl ether (CAS 10100-95-5)

wrong entry in Chemeo

  • 1-Ethenyl-1-methyl-2,4-bis-(1-methylethenyl)-1S-1«alpha»,2«beta»,4«alpha»-cyclohexane

opsin from name gives wrong inchi, key and smiles...

'S-Ethyl trifluorothioacetic acid' -> opsin gives
{u'inchi': u'InChI=1S/C4H7F3OS/c1-2-9-3(8)4(5,6)7/h8-9H,2H2,1H3',
 u'inchikey': u'ZEPABHULQKHJNK-UHFFFAOYSA-N',
 u'message': u'',
 u'name': u'S-Ethyl trifluorothioacetic acid',
 u'smiles': u'CC[SH]=C(O)C(F)(F)F'}

Normal search gives (correct)

[u'InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3',
 u'VGGUKFAVHPGNBF-UHFFFAOYSA-N',
 u'Ethanethioic acid, trifluoro-, s-ethyl ester',
 u'CCSC(=O)C(F)(F)F']

searching on inchi gives wrong isomeric instance?

E= {u'inchi': u'InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+',
    u'inchikey': u'IAQRGUVFOMOMEM-ONEGZZNKSA-N',
    u'message': u'',
    u'name': u'trans-2-Butene',
    u'smiles': u'CC=CC'}

Z= {u'inchi': u'InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-',
    u'inchikey': u'IAQRGUVFOMOMEM-ARJAWSKDSA-N',
    u'message': u'',
    u'name': u'cis-2-Butene',
    u'smiles': u'CC=CC'}

 r=[requests.get('https://www.chemeo.com/api/v1/search?q='+c['inchikey']) for c in [E,Z]]
 [i.json()['compounds'][0]['compound'] for i in r]
 -> [u'2-Butene, (E)-', u'2-Butene, (Z)-']

 r=[requests.get('https://www.chemeo.com/api/v1/search?q='+c['inchi']) for c in [E,Z]]
 [i.json()['compounds'][0]['compound'] for i in r]
 -> [u'2-Butene, (Z)-', u'2-Butene, (Z)-']

Search problems

  • 1H-Imidazole, 2-ethyl- can not be found by "2-Ethyl-1H-imidazole"
  • Propanenitrile, 3-(dimethylamino)- can not be found by "3(Dimethylamino) propanenitrile"

Provided by Rasmus Lundsgaard from Hafnium Labs.

**Double entry in Chemeo (two cas numbers also on NIST) and no result on inchi search?** * 25154-53-4, 534-15-6, 1,1-Dimethoxyethane, COC(C)OC, 1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3 * 55963-79-6, 58-89-9, Lindane, ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl, InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H/t1-,2-,3-,4+,5+,6+ **double name entry in NIST and Chemeo (one cas)** * Pentyl tert-butyl ether and Amyl-t-butyl ether (CAS 10100-95-5) **wrong entry in Chemeo** * 1-Ethenyl-1-methyl-2,4-bis-(1-methylethenyl)-1S-1«alpha»,2«beta»,4«alpha»-cyclohexane **opsin from name gives wrong inchi, key and smiles...** 'S-Ethyl trifluorothioacetic acid' -> opsin gives {u'inchi': u'InChI=1S/C4H7F3OS/c1-2-9-3(8)4(5,6)7/h8-9H,2H2,1H3', u'inchikey': u'ZEPABHULQKHJNK-UHFFFAOYSA-N', u'message': u'', u'name': u'S-Ethyl trifluorothioacetic acid', u'smiles': u'CC[SH]=C(O)C(F)(F)F'} Normal search gives (correct) [u'InChI=1S/C4H5F3OS/c1-2-9-3(8)4(5,6)7/h2H2,1H3', u'VGGUKFAVHPGNBF-UHFFFAOYSA-N', u'Ethanethioic acid, trifluoro-, s-ethyl ester', u'CCSC(=O)C(F)(F)F'] **searching on inchi gives wrong isomeric instance?** E= {u'inchi': u'InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+', u'inchikey': u'IAQRGUVFOMOMEM-ONEGZZNKSA-N', u'message': u'', u'name': u'trans-2-Butene', u'smiles': u'CC=CC'} Z= {u'inchi': u'InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3-', u'inchikey': u'IAQRGUVFOMOMEM-ARJAWSKDSA-N', u'message': u'', u'name': u'cis-2-Butene', u'smiles': u'CC=CC'} r=[requests.get('https://www.chemeo.com/api/v1/search?q='+c['inchikey']) for c in [E,Z]] [i.json()['compounds'][0]['compound'] for i in r] -> [u'2-Butene, (E)-', u'2-Butene, (Z)-'] r=[requests.get('https://www.chemeo.com/api/v1/search?q='+c['inchi']) for c in [E,Z]] [i.json()['compounds'][0]['compound'] for i in r] -> [u'2-Butene, (Z)-', u'2-Butene, (Z)-'] **Search problems** * 1H-Imidazole, 2-ethyl- can not be found by "2-Ethyl-1H-imidazole" * Propanenitrile, 3-(dimethylamino)- can not be found by "3(Dimethylamino) propanenitrile" Provided by Rasmus Lundsgaard from [Hafnium Labs](https://www.hafniumlabs.com).
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