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Structure No Column [message #685]

Thu, 24 October 2019 05:04

sbembenek18
Messages: 60
Registered: April 2019

Member

I am trying to understand what it is about my SDF file that cause Data Warrior to include a 'Structure No' column upon reading it. thanks.

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Re: Structure No Column [message #686 is a reply to message #685]

Thu, 24 October 2019 17:59

nbehrnd
Messages: 224
Registered: June 2019

Senior Member

Is there a sdf minimal in size (i.e., less than 2MB) without confidential
content you may attach here as an example triggering this in DataWarrior?

[Updated on: Thu, 24 October 2019 17:59]

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Re: Structure No Column [message #687 is a reply to message #686]

Thu, 24 October 2019 19:50

sbembenek18
Messages: 60
Registered: April 2019

Member

Here's two examples.

Attachment: cats_mol_PP_rm_all_write_props.sdf
(Size: 4.59KB, Downloaded 434 times)
Attachment: cats_mol_PP_write_props_molecule_name.sdf
(Size: 4.62KB, Downloaded 434 times)

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Re: Structure No Column [message #689 is a reply to message #687]

Thu, 24 October 2019 21:25

thomas
Messages: 715
Registered: June 2014

Senior Member

I just checked the source code to answer. DataWarrior automatically generates this column as a unique row identifier, unless the molfiles in the sd-file contains names or unless another field with an obvious name provides such an identifier, e.g. "ID", "IDNUMBER", etc. If you don't need the column, you may delete it immediately after loading the sd-file.

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Re: Structure No Column [message #691 is a reply to message #689]

Fri, 25 October 2019 03:23

sbembenek18
Messages: 60
Registered: April 2019

Member

thanks

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