User dd11f4d86b
31-08-2005 15:04:11
Hello,
It seems that there is a problem with sulfonyl moieties. For example, if I perform a substructure or exact search with the following SMARTS search string:
[SH2&!R&X4](=O)(=O)
It will not match [SH2](=O)(=O) as it seems the latter molecule is interpreted as O=S=O rather than as written. Although this search fails, when I perform a substructure search with the following SMARTS string:
(=O)(=O)
It correctly matches CS(=O)(=O)N in a database. Thus, it seems like there is a problem when the sulfur atom of S(=O)(=O) is bonded directly to hydrogen. This is also true for the S=O moiety ( [SH2](=O) is interpreted as S=O). Is there some way to get around this - or is there some chance that this will get fixed in the future? Thanks!!
Regards,
Peter
It seems that there is a problem with sulfonyl moieties. For example, if I perform a substructure or exact search with the following SMARTS search string:
[SH2&!R&X4](=O)(=O)
It will not match [SH2](=O)(=O) as it seems the latter molecule is interpreted as O=S=O rather than as written. Although this search fails, when I perform a substructure search with the following SMARTS string:
It correctly matches CS(=O)(=O)N in a database. Thus, it seems like there is a problem when the sulfur atom of S(=O)(=O) is bonded directly to hydrogen. This is also true for the S=O moiety ( [SH2](=O) is interpreted as S=O). Is there some way to get around this - or is there some chance that this will get fixed in the future? Thanks!!
Regards,
Peter