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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 Go to previous messageGo to previous message
nbehrnd is currently offline  nbehrnd
Messages: 211
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

(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
or

$ 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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