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 :
> Dear all:
>
> I am having some problem with the conversion of a .smi file
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]c2c12)Nc1ccc(Nc2ccncc2)cc1
after applying the following script:
obabel -ismi file.smi -omol2 -O file.mol2
I obtain a .mol2 file in which