On 05/08/2020 19:44, Nikhil Maroli wrote:
I wanted to add atom types in mol2 file which is readable for
amber/leap. Is it possible with rdkit?
I did some work on CCP4 and Amber atom types a few years ago and then
converted to parm@Frosst (which I found to be a lot harder) but not to
the
Hi Nikhil,
The RDKit cannot create mol2 files, so I’m afraid it can’t help at all.
Maybe take a look at openbabel or ambertools for this
-greg
On Wed, 5 Aug 2020 at 20:47, Nikhil Maroli wrote:
> Dear all,
> I wanted to add atom types in mol2 file which is readable for amber/leap.
> Is it
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