How to exclude matches?

User ccbacff418

17-10-2006 05:13:35

First of all I must say that this program is FANTASTIC!

It is very intuitive, easy to use, and above all efficient.

I've used the Query window to do substructure searches and further filtered the hit list based on the type of data associated to a structure (e.g., MW, etc.).

However, I can't figure out how to further substract structures from a hit list.

In ISIS DB you can save a hit list as a temp list, recall it, do further searches within the list and then do "Not" boolean substractions.

Imagine I have list of compounds and I want to remove those that contain a specific group (e.g., amide). How would you do this with Instant JChem?

Thanks much in advance for your help.

- Guillermo.

ChemAxon fa971619eb

17-10-2006 06:52:11

Thanks you for your comments.

Currently there isn't a way to filter queries as you are suggesting.

However we will be adding list management to Instant JChem which will allow this.

You will be able to restrict a query to a particular list (inlcuding your current hits) and to do logic (and, or, no) operations with lists.

Please feel free make suggestions for what you youd like to see here, so thay we can make sure its covered.


User ccbacff418

19-10-2006 05:20:09


Thanks for the note.

About what I'd like to see here... I think a boolean pulldown menu right under the structure field so when a user clicks on the Marvin Sketch window he/she can draw the scaffold/functional group, select "NOT" from the boolean pulldown menu, and show all the hits that don't contain the structure/functional group.

Perhaps also an option to save the query parameters so the combination used can be recall in the future and use it again with just a click of a button.

This will also allow to combine query parameters so one can select and combine queries to exclude (or include depending on the situation/need) one or more functional groups from a search in 1 shot.

If I come up with more ideas I'll let you know.


- Guillermo.

User ccbacff418

19-10-2006 05:34:03

One more idea,

How about a field to enter a list/collection of smile strings to use thes as part of the filters (AND, OR, NOT?