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Re: suggest: native .pdf export [message #907 is a reply to message #903]

Fri, 15 May 2020 13:11

nbehrnd
Messages: 241
Registered: June 2019

Senior Member

There is a reason why the structure import used a .sdf generated from the .smi by openbabel,
instead of reading the SMILES listing file directly.
Neither the direct read of the smiles from a file like 3entries.smi.txt, nor the special
copy / paste from the clipboard (paste without header) kept the column about molecules'
names with e.g., the PubChem number only. The attached .pdf documents this observation.

If file 3entries.smi.txt containing the annotated smiles starts with an explicit header
line, e.g "structure SMILES", then DW reads the file as containing three structures; the
annotating column then still contains both SMILES string and the PubChem number entry.

Attachment: SMILES_3entries.smi.txt
(Size: 0.11KB, Downloaded 703 times)
Attachment: 3entries.sdf
(Size: 2.82KB, Downloaded 777 times)
Attachment: 3entries_import_sdf.dwar
(Size: 2.32KB, Downloaded 712 times)
Attachment: 3entries_import_smi.dwar
(Size: 2.96KB, Downloaded 731 times)
Attachment: data_read.pdf
(Size: 75.99KB, Downloaded 889 times)

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[Message index]

		suggest: native .pdf export By: nbehrnd on Mon, 11 May 2020 12:29
		Re: suggest: native .pdf export By: thomas on Mon, 11 May 2020 20:51
		Re: suggest: native .pdf export By: nbehrnd on Tue, 12 May 2020 16:03
		Re: suggest: native .pdf export By: nbehrnd on Fri, 15 May 2020 13:11
		Re: suggest: native .pdf export By: thomas on Fri, 22 May 2020 00:25

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