Hi Srdjan, The Open Babel source code is available at https://github.com/openbabel/openbabel .
Use the green button labeled "<> Code" to get the source code either through the git version control tool, or as a zip file. The UFF implementation is also available through the web interface at https://github.com/openbabel/openbabel/blob/master/src/forcefields/forcefielduff.cpp Andrew da...@dalkescientific.com P.S. For those who only follow the Open Babel list, the author sent a similar email to the RDKit mailing list and seems to have not edited it fully for the new context. I've done that too. > On Sep 11, 2024, at 11:16, Srdjan Pusara <srdjan.pus...@hotmail.com> wrote: > > Hello, > > I have noticed that openbabel can return atom UFF/MMFF94 atom types, and > knowing atom types is first step to compute energy or do energy minimization. > However, I am still trying to find a table with all parameters and how these > equations were implemented. > > I have also noticed that Rdkit can return force field parameters between > group of atoms (bond_params = > rdForceFieldHelpers.GetUFFBondStretchParams(mol, 6, 1),angle_params = > rdForceFieldHelpers.GetUFFAngleBendParams(mol, 0, 1, 2) etc). > > I would like to ask is it possible to find source code how these > interaction terms were implemented? I understand that these equations can be > implemented by reading original paper(s), but it would be helpful to access > the source code od Openbabel where these interaction terms are already > implemented. In addition, I have noticed that original UFF paper has some > small errors or typos, so having already implemented source code would help. _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
