Re: [Open Babel] problem with residue detection

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

[Open Babel] problem with residue detection

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