rotor.h File Reference

Rotate torsional according to rotor rules. More...

#include <openbabel/parsmart.h>
#include <openbabel/typer.h>

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Namespaces
namespace	OpenBabel
Classes
class	OBRotorRule
	A rule for torsional conformer searching, defined by a SMARTS pattern. More...
class	OBRotorRules
	Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects. More...
class	OBRotor
	A single rotatable OBBond as part of rotamer searching. More...
class	OBRotorList
	Given an OBMol, set up a list of possibly rotatable torsions,. More...
class	OBRotorKeys
	A class to generate all possible rotorKeys. More...
Defines
#define	SQUARE(x)   ((x)*(x))
Typedefs
typedef std::vector< OBRotor * > ::iterator	OBRotorIterator

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Detailed Description

Rotate torsional according to rotor rules.

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Define Documentation

#define SQUARE

(

x

)

((x)*(x))