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Re: Exporting a descriptor as a Textfile [message #1615 is a reply to message #1613]

Sat, 21 May 2022 18:48

nbehrnd
Messages: 230
Registered: June 2019

Senior Member

Christophe,

for a small set of molecules, I think I'm able to replicate your findings e.g., for the assignment and subsequent display of skelspheres as a string:

/forum/index.php?t=getfile&id=552&private=0

/forum/index.php?t=getfile&id=552&private=0

(observation with DW 5.5.0 for Linux, including the update by May 13th).

On the other hand (now specific to skelspheres); if these are like fingerprints e.g., openbabel offers,[1] what are programs you intend to use which accept these as an input for further computation?

E.g., openbabel reports about DMF:

$ obabel -:"CN(C)C=O" -ofpt -xf FP2
>   5 bits set 
00000000 00000000 00000000 00000000 00000000 00000000 
00000000 00000000 00000000 00000000 00200000 00000000 
00008000 00000000 00000000 00000000 00000000 00000000 
00000000 00000000 00000000 00000400 00000000 00000000 
00000000 00000000 00000000 00000000 00000000 00040001 
00000000 00000000 
1 molecule converted

$ obabel -:"CN(C)C=O" -ofpt -xs -xf FP2
>
0 6 1 7 1 6 <693>
0 7 1 6 <82>
0 8 2 6 <623>
0 8 2 6 1 7 <330>
0 8 2 6 1 7 1 6 <64>
1 molecule converted

Norwid

[1] https://open-babel.readthedocs.io/en/latest/FileFormats/Fing erprint_format.html

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[Message index]

		Exporting a descriptor as a Textfile By: Christophe on Mon, 09 May 2022 17:45
		Re: Exporting a descriptor as a Textfile By: Christophe on Wed, 18 May 2022 14:22
		Re: Exporting a descriptor as a Textfile By: amorrison on Thu, 19 May 2022 12:42
		Re: Exporting a descriptor as a Textfile By: Christophe on Fri, 20 May 2022 16:23
		Re: Exporting a descriptor as a Textfile By: nbehrnd on Sat, 21 May 2022 18:48
		Re: Exporting a descriptor as a Textfile By: Christophe on Tue, 24 May 2022 15:24
		Re: Exporting a descriptor as a Textfile By: thomas on Thu, 02 June 2022 09:46
		Re: Exporting a descriptor as a Textfile By: Christophe on Thu, 02 June 2022 17:24
		Re: Exporting a descriptor as a Textfile By: thomas on Wed, 13 July 2022 17:29
		Re: Exporting a descriptor as a Textfile By: Christophe on Mon, 18 July 2022 13:35
		Re: Exporting a descriptor as a Textfile By: nbehrnd on Tue, 19 July 2022 07:54
		Re: Exporting a descriptor as a Textfile By: Christophe on Tue, 19 July 2022 09:32

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