Directory dependency graph for modifications:
Files | |
| file | ChemistryBase.cc |
| file | ChemistryBase.fwd.hh |
| file | ChemistryBase.hh |
| Base class for chemical modifications such as add atoms, delete atoms, replace atom, hydrogen manipulations, etc. | |
| file | Reprotonate.cc |
| Class to add hydrogens to a ResidueType. | |
| file | Reprotonate.fwd.hh |
| Heuristically reprotonate a molecule to be in neutral pH. | |
| file | Reprotonate.hh |
| Heuristically reprotonate a molecule to be in neutral pH. | |
| file | ValenceHandler.cc |
| A bunch of functions to determine where to place atoms based on hybridization of atoms and number of bonds It should be noted that a vector of coordinates are returned. This is because it creates the angles for all hydrogens that can be placed. If you are combining a fragment, you really only need the first index of coords. | |
| file | ValenceHandler.hh |
| A bunch of functions to determine where to place atoms based on hybridization of atoms and number of bonds It should be noted that a vector of coordinates are returned. This is because it creates the angles for all Hydrogens that can be placed. If you are combining a fragment, you really only need the first index of coords. | |
