Re: [Open Babel] How to get source code for UFF and MMFF84 minimization

2024-09-11 Thread Andrew Dalke
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

[Open Babel] How to get source code for UFF and MMFF84 minimization

2024-09-11 Thread Srdjan Pusara
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