Hi Adriana,
I support Johannes answer, but personally, I prefer to write directly
the smiles string for your ligand and then modify it.
Since the code depends on the starting atom, it could be tricky to
determine where to mutate if you did not write it by yourself in first
place.
You can find here
http://www.daylight.com/dayhtml/doc/theory/theory.smiles.html a good
starting point to learn SMILES
Cheers
Gian
On 03/29/2017 02:53 PM, Johannes Cramer wrote:
Hi Adriana,
when I am at home, I do the following. Use zinc structure search
(http://zinc.docking.org/search/structure) to generate a smiles code
(or any other website that can do this), then take that code to phenix
elbow and generate the ligand including cif.
Other softwares that can do this off the top of my head are chemoffice
and schrödinger.
I hope this helps,
Cheers,
Johannes
2017-03-29 14:36 GMT+02:00 Adriana Sene <adrianasen...@gmail.com
<mailto:adrianasen...@gmail.com>>:
Hi
I am new here, I am looking for some way to modify one of my
ligand. I have some cl atoms in the ligand which I wanted to
remove and add other functional groups. If some one can tell me,
how it can be done or which tools either free or paid can be used
to do that.
bet
Adiana
