Dear Noel,
>> if you don't include bond orders and hydrogens.
Thanks a lot, your suggestion indeed worked. I obtained mol2 from pdb (with
hydrogens) using babel and corrected bond order (bond types) in mol2 file
where they were wrong. Now I am getting correct canonical order
regards,
On Thu,
As you may be aware, it may not be a good idea to store chemical
information in PDB files as you need to guess the structure from the
3D coordinates if you don't include bond orders and hydrogens.
If you open them both in Avogadro, you will see that Open Babel
detects a double bond in one case but
Dear All,
(Sorry if this mail is repeated)
I have some query related to canonical option in babel and am new to babel
I have two pdb files (a.pdb and b.pdb). These include just heavy atoms but
are pdbs for same structure.
a.pdb and b.pdb have same atom names but different atom number and
coordi
Dear All,
I have some query related to canonical option in babel and am new to babel
I have two pdb files (a.pdb and b.pdb). These include just heavy atoms but
are pdbs for same structure.
a.pdb and b.pdb have same atom names but different atom number and
coordinates.
What I expect is canonical
