smina | * * this is a private fork of smina code

smina is a C++ library. smina has no bugs, it has no vulnerabilities and it has low support. However smina has a Non-SPDX License. You can download it from GitHub.

** this is a private fork of smina code. for support and issues please refer to the original project homepage: **. smina is a fork of autodock vina (that focuses on improving scoring and minimization. changes from the standard vina (version 1.1.2) include: -comprehensive support for ligand molecular formats (via openbabel)* -support for multi-ligand files (e.g., an sdf file)* -support for addition term types (e.g., desolvation, electrostatics) -support for custom, user-parameterized scoring functions (see --custom_scoring) -automatic box creation based on a user-specified bound ligand -allow the output of more than 20 docking poses -vastly improved minimization algorithms (--minimize goes to convergence) -experimental easily define flexible residues of receptor (--flexres and --flexdist). for workflows where autodock vina is used for minimization (local_only) as opposed to of docking, these changes make vina much easer to use and 10-20x faster. docking performance is about the same since partial charge calculation and file i/o isn't such a big part of the performance. if you find smina useful, please cite our paper: *non-pdbqt ligand files must have partial charges added. this is done using openbabel and will get different results than the prepare_ligand4.py script that comes with autodock tools. pre-built binaries are provided that were built on ubuntu