Probably not a best place to ask, but what is the proper options set of E_INCHI which can generate the standrad inchi as provided by the IUPAC command line tool using cactvs toolkit?
Markus Sitzmann
[ Editor ]
Use ESTDINCHI – or do you really want to “emulate” ESTDINCHI by using EINCHI with the appropriate options?
To see the options used for EINCHI use
prop getparam EINCHI options
You can manipulate this list by using
prop setparam EINCHI options { …. the options you want …}
Unfortunately I don’t remember the right set of options right now for STDINCHI, sorry :–)
NN comments
Markus Sitzmann
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I love this interface here … the right property name is E{underscore}STDINCHI (vs. E{underscore}INCHI)
Ferenc Szalai
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.sitzmann thanks, btw where can I find the full list of available properties and their meanings? Unfortunately, the cactvs’s tclreferenceonline.pdf does not mention the E_STDINCHI at all.
Markus Sitzmann
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Oh, do I know this problem – YES. You might consider two things (they are strange but the only things available):
1.take a look into your CACTVS installation, there is a props/ directory somewhere. You can look in all these files, they sometimes also include a description (but be careful, some of these files are pretty out of date)
2. you can bother the user wdiwdi here in BlueObelisk shapado, he is the master mind behind CACTVS :–)
