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
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
O[P@@](=O)(O)OC[C@H
> ](OC(=O)CCC/C=C\)COC(=O)CCC)(C)(C)C
>b.pdb
>
> So, different structure, different canonicalisation.
>
> - Noel
>
> On 25 April 2013 13:41, gromacs query wrote:
> > Dear All,
> >
> > I have some query related to ca
Dear All,
It sounds quite trivial but am just wondering if babel can help. Lets say I
have a,b,c,d four atoms (or even more). I can use babel to generate Z
matirx which is internal geometry coordinates.
I have many cases when I need to find cartesian coordinate of atom 'a'
given that I know carte
