#include <BALL/STRUCTURE/buildBondsProcessor.h>
Static Public Attributes | |
| static const char * | BONDLENGTHS_FILENAME |
| static const char * | DELETE_EXISTING_BONDS |
| static const char * | REESTIMATE_BONDORDERS_RINGS |
| static const char * | DELETE_OVERESTIMATED_BONDS |
Option names.
const char* BALL::BuildBondsProcessor::Option::BONDLENGTHS_FILENAME [static] |
Name to the file where the bonds lengths, max and min bond lengths are stored in.
const char* BALL::BuildBondsProcessor::Option::DELETE_EXISTING_BONDS [static] |
If true, the existing bonds are deleted before bonds detection begins. If the atoms are in non-bond distance no bonds will be build! Note that the processor cannot rebuild inter-atomcontainer bonds, that will cause problem using it with proteins.
const char* BALL::BuildBondsProcessor::Option::DELETE_OVERESTIMATED_BONDS [static] |
If this option is set to true an additional cleaning step is performed. Overpredicted bonds like at multiple bonds at hydrogen or halogens are deleted, only the shortest bond will stay.
const char* BALL::BuildBondsProcessor::Option::REESTIMATE_BONDORDERS_RINGS [static] |
If this option is set to true, the molecule will be reprocessed. In this step the processor tries to correct the somtimes wrong orders of aromatic rings.