rotor.h File Reference

Rotate torsional according to rotor rules. More...

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

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namespace  OpenBabel


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...


#define SQUARE(x)   ((x)*(x))


typedef std::vector< OBRotor * >

Detailed Description

Rotate torsional according to rotor rules.

Define Documentation

#define SQUARE (  )     ((x)*(x))