Hi,
Add "-xl" to the command line (which ignores the residues for mol2).
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2016-04-11 19:08 GMT+02:00 Fredy Quevedo <maquevedo....@gmail.com>:
> Dear all:
>
> I am having some problem with the conversion of a .smi file to a .mol2
> structure. The .smi notation is:
>
> OC[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)Nc1ccc(Nc2ccncc2)cc1
>
>
> after applying the following script:
>
> obabel -ismi file.smi -omol2 -O file.mol2
>
>
> I obtain a .mol2 file in which residues are named TRP and UNK, and it
> seems like the molecule es detected as containing 2 residues. Is obable
> recognizing a tryptophan residue in my organic molecule and it is
> assignig it as a residue?
> How can I skip this detection?
>
> thank you very much in advance for the help,
>
> best regards
>
> Alfredo
>
>
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