rotor.h File Reference
Rotate torsional according to rotor rules. More...
#include <openbabel/parsmart.h>
#include <openbabel/typer.h>
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Go to the source code of this file.
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 |
Detailed Description
Rotate torsional according to rotor rules.
Define Documentation
| #define SQUARE | ( | x | ) | ((x)*(x)) |
