BALL::HybridisationProcessor::HybridisationProcessor::Option Struct Reference

Option names. More...

#include <hybridisationProcessor.h>

List of all members.

Static Public Attributes
static const char *	ATOM_TYPE_SMARTS_FILENAME
	Name to the file where the atom types and corresponding hybridisation states are stored in.
static const char *	ATOM_TYPE_FF_FILENAME
	Name to the file where the atom types, corresponding hybridisation states, and bond angles are stored in (force field based method).
static const String	METHOD
	If true, the existing bonds are deleted before bonds detection begins.

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Detailed Description

Option names.

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Member Data Documentation

const String BALL::HybridisationProcessor::HybridisationProcessor::Option::METHOD [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. Technique to compute the hybridisation states.