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How can I recognize each structure's name in sdf file?
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Yu

Joined: 05 Apr 2013
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Link to postPosted: Fri Aug 23, 2013 1:17 pmPost subject: How can I recognize each structure's name in sdf file? Reply with quote

I would like to make sdf file to calculate properties on a lots of mol files,

but when I make sdf file with standardizer, each name of molfiles can not be kept up

so become unable to recognize.

How can I keep up names of mol file (sturucture's name) when I make sdf f file?

 

Zsolt
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Joined: 11 Jan 2006
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Link to postPosted: Fri Aug 23, 2013 1:35 pmPost subject: Reply with quote

I'm not sure I understand your problem. Could you attach an example (mol and sdf files)?

Yu

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Link to postPosted: Fri Aug 23, 2013 1:47 pmPost subject: Reply with quote

I attached Sample.sdf, it is including 'c6-98.mol' and 'c8-1001.mol'.

But each file name is not shown in sdf file ;(




 Filename: Sample.zip    Filesize: 9.41 KB    Downloaded: 104 Time(s)
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Yu

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Link to postPosted: Fri Aug 23, 2013 1:49 pmPost subject: Reply with quote

Sorry, not 1001.

C6-98.mol and C8-100.mol

 

Kind regards,

Zsolt
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Link to postPosted: Tue Aug 27, 2013 4:29 pmPost subject: Reply with quote

I cannot see any molecule names in your input/output files.

Do you want the filenames to be written as molecule names to the output sdf file? Standardizer cannot do that.

Could you attach the expected output file?

Yu

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Link to postPosted: Fri Aug 30, 2013 6:20 amPost subject: Reply with quote

I want the filenames to be written as unique names(ex c6-98, c8-100) to the output sdf file.

I didn't know standardizer could not do that.

I have not such an sdf file as I have only standardizer;/

Do you know any software that can make sdf file I want?

Anna T.
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Link to postPosted: Fri Aug 30, 2013 10:37 amPost subject: Reply with quote

It is not possible in Standardizer, however you can do that from the Java or .NET API.

Anna

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