Home » DataWarrior » Functionality » Feature Request: Reference List Filter (feature Request)
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 previous message
nbehrnd is currently offline  nbehrnd
Messages: 141
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).


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]

Report message to a moderator

Read Message
Read Message
Read Message
Read Message
Read Message
Previous Topic: Feature request: Opening Files
Next Topic: Feature query - molecular fingerprints and library diversity
Goto Forum:

Current Time: Sun Sep 25 12:53:48 CEST 2022

Total time taken to generate the page: 0.01967 seconds