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How to generate standard InChI with Cactvs toolkit?

Asked by , Edited by Egon Willighagen [ Admin ]

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?

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2 answers

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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)

szferi
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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can look in all these files, they sometimes also include a description (but be careful, some of these files are pretty out of date) 2.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 :–)

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0

wdiwdi [ Editor ]

The answer by Markus is correct, with a small caveat.

It is possible to configure the same set of processing options for the older E(underscore)INCHI algorithm, but that still does not give you  exactly the same  InChI string, because the version identifier (1 vs 1S) remains different. So please use E(underscore)STDINCHI.

actvs>ens create CCC
ens0
cactvs>ens get ens0 E_STDINCHI
InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
cactvs>ens get ens0 E_INCHI
InChI=1/C3H8/c1-3-2/h3H2,1-2H3

Btw, while academic users do not get full support, do not hesitate to ask this type of questions directly (support@xemistry.com). I will not charge you for this type of simple help request ;–)

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