Thanks a lot for pointing out that option, I didn't know about it, and it
certainly works. Thank you.
Juliette
From: Maciek Wójcikowski [mailto:[email protected]]
Sent: 04 October 2012 15:37
To: Juliette Pradon
Cc: [email protected]
Subject: Re: [Open Babel] OpenBabel to split multimol2 file but without
changing bond types?
Have you tried "copy" output format?
-ocopy
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
[email protected]<mailto:[email protected]>
2012/10/4 Juliette Pradon <[email protected]<mailto:[email protected]>>
Hello,
I am using OpenBabel to split a multimol2 file into separate mol2 files (i.e.
one mol2 file per compound). I use the following command:
babel my_ligands.mol2 ligandPart.mol2 -m
such that each single ligand mol2 file will be called ligandPart1.mol2,
ligandPart2.mol2, etc
The issue is that for some compounds, I have noticed that some bond types have
been changed in the process, particularly aromatic bonds appearing where there
should not be any.
Is there another option to add to the command above that would tell OpenBabel
not to modify the bond types?
Thank you in advance for any help!
Juliette
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