BALL::BuildBondsProcessor::BuildBondsProcessor::Option Struct Reference

Option names. More...

#include <buildBondsProcessor.h>

List of all members.

Static Public Attributes
static const char *	BONDLENGTHS_FILENAME
	Name to the file where the bonds lengths, max and min bond lengths are stored in.
static const char *	DELETE_EXISTING_BONDS
	If true, the existing bonds are deleted before bonds detection begins.
static const char *	REESTIMATE_BONDORDERS_RINGS
	If this option is set to true, the molecule will be reprocessed.
static const char *	DELETE_OVERESTIMATED_BONDS
	If this option is set to true an additional cleaning step is performed.

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Detailed Description

Option names.

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Member Data Documentation

const char* BALL::BuildBondsProcessor::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::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::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.