There are mmff atom typer, partial chargers and a “model builder”. The later is probably close to what you want but if you’re aiming to generate 3D models from SMILES (for example) RDKit has better functionality and there were some standalone tools that I forget the name of (Smiles to 3D maybe?)
- John > On 25 Nov 2021, at 12:43, Lochana Menikarachchi <locha...@ahs.pdn.ac.lk> > wrote: > > > Do we have an MMFF94 based energy minimizer in the CDK? > Thanks. > > Dr. Lochana C. Menikarachchi > Senior Lecturer, > Department of Pharmacy, > Faculty of Allied Health Sciences, > University of Peradeniya > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
