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...

Defines

#define SQUARE(x)   ((x)*(x))

Typedefs

typedef std::vector< OBRotor
* >::iterator 		OBRotorIterator

Detailed Description

Rotate torsional according to rotor rules.

Define Documentation

#define SQUARE ( x   )     ((x)*(x))