Local cache - cxcalc license?

[Elisabeth Bubna-Litic]

Hi,

I am trying to use equilibrator with compounds not present in the cache, so I am trying to add them to the local cache using the method outlined in section 5 of the docs. This requires a Chemaxon (cxcalc) license. Which chemaxon calculator plugins are specifically required, so our lab can obtain the appropriate license?

Thanks!

Elisabeth

[Robert Giessmann]

Hi Elisabeth, hi all --

I believe it' the "protonation plugin group", but I (and I guess: we) are not completely sure. It would be great if you could let us know, also about the price!

Best,

   Robert

--
You received this message because you are subscribed to the Google Groups "eQuilibrator Users" group.
To unsubscribe from this group and stop receiving emails from it, send an email to equilibrator-us...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/equilibrator-users/5851fa62-a6cd-4fee-845e-2f639c14224fn%40googlegroups.com.

[Elisabeth Bubna-Litic]

Hi,

thanks for your reply, Robert.

I have gotten in touch with Chemaxon, and they offered me a quote of £1230 for a one-year license, for up to 5 users. This price includes a 50% academic discount, so normally it would be £2460.

That feels pretty steep, do you happen to know if there's any other way of adding novel compounds to the equilibrator cache?

Thanks!

Elisabeth

[Robert Giessmann]

Hi Elisabeth,

We have a workaround, but it requires a bit of tweaking your system. Let me know if you are interested in that!

Best,

   Robert

To view this discussion on the web visit https://groups.google.com/d/msgid/equilibrator-users/2a721247-8966-491a-8f2a-b901af1a799dn%40googlegroups.com.

[Elisabeth Bubna-Litic]

Hi Robert,

that would be great, I would be very interested!

Best,

Elisabeth

[James Sturgis]

I too would be very interested in a workaround that avoids requiring a cxcalc licence...