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Feature Request: Reference List Filter [message #926] Sat, 30 May 2020 23:43 Go to next message
richards99 is currently offline  richards99
Messages: 40
Registered: May 2020
Location: UK
Member
Hi,
It would be really useful if with a dataset loaded, you can open up another dataset and use this dataset as a filter against the original data table (based on a specified column such as Structure).
So besides the Append File.. option, maybe a Filter From File.. option.

Thanks,

Simon.
Re: Feature Request: Reference List Filter [message #933 is a reply to message #926] Tue, 02 June 2020 20:18 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 131
Registered: June 2019
Senior Member
Hi Simon,

might the merge/append and merge/replace function of DW an option for you?
http://www.openmolecules.org/help/import.html#MergeData

Norwid
Re: Feature Request: Reference List Filter [message #936 is a reply to message #933] Tue, 02 June 2020 21:06 Go to previous messageGo to next message
richards99 is currently offline  richards99
Messages: 40
Registered: May 2020
Location: UK
Member
I'm not sure this will do the function I want.
As an example, I have a data table with structures and data and I want to remove rows with specific structures which I have contained in a separate data file.

Simon.
Re: Feature Request: Reference List Filter [message #937 is a reply to message #936] Thu, 04 June 2020 14:54 Go to previous messageGo to next message
nbehrnd is currently offline  nbehrnd
Messages: 131
Registered: June 2019
Senior Member
Hi Simon,

assuming both .dwar files contain a column of structures, DW's function «find similar compounds in file» possibly may perform the kind of sort you seek.

As a minimal example, I created a library of a few compounds around benzene and pyridine with some data computed by DW like molecular weight. This file (larger_group.dwar, attached below) was closed.

A second file was defined to contain only the structures of o-xylene, and 2-methyl pyridine (my_interests.dwar). From this file, I accessed chemistry -> Find Similar Compounds In File to encounter a new menu shown below. The file to scrutinize was indicated in the first field (larger_group.dwar), and the structure criterion was set to be exact. It is possible to use a less strict, and adjustable structure comparison, which is the one suggested by default, though.

Then, I opted to retain all of the data already computed in larger_group.dwar to be transmitted to either the new file about matching structures (keep_these.dwar), or to export the entries not needed now (file removed_these.dwar).

index.php?t=getfile&id=207&private=0

The scope of structures of the two files newly written is complementary to each other, and adds up to the set of structures in the initial file, larger_group.dwar.

[Updated on: Thu, 04 June 2020 15:00]

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Re: Feature Request: Reference List Filter [message #945 is a reply to message #937] Sun, 07 June 2020 20:45 Go to previous message
thomas is currently offline  thomas
Messages: 523
Registered: June 2014
Senior Member
You also could add a structure list filter (substructure of similarity) and open the other file from within the filter structure list with a right mouse click:

index.php?t=getfile&id=208&private=0
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