OK, added four missing atom types. Two iodines, two sulphur. Also loosend perception of a third sulpur atom type
The 7'th entry, however, is a =S- group... but I cannot find anything in PubChem like that that is not positively charged... Likewise, I could not find reference of a P(-OR)4 group that is uncharged...
I think that covers all failing atom types.
Please advice on the two atom types which I think might in fact be errors in the SD file.
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Cadogan, J. I. G.; Gosney, Ian; Randles, David; Yaslak, Salih; Ambler, Richard P.
J. Chem. Soc., Chem. Commun., 1982 , # 5 p. 298 - 299
DOI: 10.1039/c39820000298.
Skolimowski, Janusz; Quin, Louis D.; Hughes, Alan N.
J. Org. Chem., 1989 , vol. 54, p. 3493 - 3496
DOI: 10.1021/jo00275a047.
Entry 6 and 8 also failed in CDK 1.2.0
These are known as Benzothiadiazoles.
We could argu that this is a drawing error.
However, I found a lot of beilstein entries like this but they link to emolecules who draw them differently. https://www.emolecules.com/cgi-bin/search?vid=2722803&c=1
Hope this helpes,
Peter
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Peter, can I please ask you to have a look at how many fails still are present with the latest CDK, with all those atom type patches from Nimish, Asad, and Gilleain?
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Zipped SD-file with 11 entries
OK, added four missing atom types. Two iodines, two sulphur. Also loosend perception of a third sulpur atom type
The 7'th entry, however, is a =S- group... but I cannot find anything in PubChem like that that is not positively charged... Likewise, I could not find reference of a P(-OR)4 group that is uncharged...
I think that covers all failing atom types.
Please advice on the two atom types which I think might in fact be errors in the SD file.
Lowered Priority as it is mostly fixed. See earlier comment.
Hi Egon,
I Checked the Elsevier Beilstein/patent database and tried to find examples with a link to literature and an "open" database.
Here are my findings:
Entry 7, agreed this clearly a drawing error (checked by LC-MS).
P(OR)4 Please note there should be an implicete Hydrogen on the P.
https://www.emolecules.com/cgi-bin/search?vid=4546860&c=1
Cadogan, J. I. G.; Gosney, Ian; Randles, David; Yaslak, Salih; Ambler, Richard P.
J. Chem. Soc., Chem. Commun., 1982 , # 5 p. 298 - 299
DOI: 10.1039/c39820000298.
P=O Please note there should be an implicete Hydrogen on the P.
This example has an Hydroxy group instead of a hydrogen.
https://www.emolecules.com/cgi-bin/search?vid=2300094&c=1
Skolimowski, Janusz; Quin, Louis D.; Hughes, Alan N.
J. Org. Chem., 1989 , vol. 54, p. 3493 - 3496
DOI: 10.1021/jo00275a047.
Entry 6 and 8 also failed in CDK 1.2.0
These are known as Benzothiadiazoles.
We could argu that this is a drawing error.
However, I found a lot of beilstein entries like this but they link to emolecules who draw them differently.
https://www.emolecules.com/cgi-bin/search?vid=2722803&c=1
Hope this helpes,
Peter
Peter, can I please ask you to have a look at how many fails still are present with the latest CDK, with all those atom type patches from Nimish, Asad, and Gilleain?
Attached file passed my test.