Chemical Terms filter doesn work in beta (anymore)?

User 677b9c22ff

07-08-2007 01:39:49


If I use the chemical terms filter (lipinski, ghose ect) in the 200610171010 version

it says "no query specified". But I remember it worked before.

I used two independent versions and different DBs and it does not work.


ChemAxon fa971619eb

07-08-2007 14:05:53

Have you specified a search type?

If you leave it as 'Ignore' then any expression will be ignored.

You need to specify a query type even if the structure is empty.


User 677b9c22ff

07-08-2007 21:05:49

Hi Tim,

I remember I could enter a term and press search and

it would return all results. What query type should I

define? OK I can define a structure query ALL or in SMARTS: *

I also read "This filter is applied to each result of the search and used as an additional filter for the search results"

Even if this follows a certain logic, it is not very intuitive to request to set a structure before. The way it was in the first version, by setting a chemical term and then search for it

instantly was much better.


ChemAxon fa971619eb

08-08-2007 07:51:59

No, you do not need to specify a structure. It can be empty.

But you do need to specify a search type (e.g. substructure). If you leave it as ignore it will be ignored!


User 677b9c22ff

09-08-2007 00:06:25

Hi Tim,

thanks, in the 200610171010 developer version there is no ignore option,

so you have to define a substructure as A (SMARTS *) otherwise

it does not work.

However I just installed the Milestone 5 (M5) version and there

you have an ignore option and only if you select substructure

then you are allowed to perform a term filtration.

So this changed from V1 to V2 and even the different milestone

versions M3 and M5 behave differently. And officially the M3 and M5

milestone versions are named 2.0 Beta 8(?) so quite a lots of new updates recently :-)


Base Version: Instant JChem Version 2 Current Update: 2.0 JChem Version: 3.2.9.ijc Marvin Version: 4.1.11 (build date: 2007-8-6)

ChemAxon fa971619eb

09-08-2007 04:51:17

Yes, we're had lots of test versions recently. Too many really!

But the 2.0 release is now finally out. This superceed all previous versions, and should be used.