FragCatParams.h File Reference

#include <RDGeneral/export.h>
#include <Catalogs/CatalogParams.h>
#include <string>
#include <vector>
#include <boost/shared_ptr.hpp>

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Classes
class	RDKit::FragCatParams
	container for user parameters used to create a fragment catalog More...

Namespaces
namespace	RDKit
	Std stuff.

Typedefs
C++11 Iterators
ROMol is a molecule class that is intended to have a fixed topology This is the primary class for most molecule operations. If you need to be manipulating the molecule (e.g. adding or deleting atoms or bonds, use an RWMol instead. Notes: each ROMol maintains a Dict of properties: Each property is keyed by name and can store an arbitrary type. Properties can be marked as calculated, in which case they will be cleared when the clearComputedProps() method is called. Because they have no impact upon chemistry, all property operations are const, this allows extra flexibility for clients who need to store extra data on ROMol objects. each ROMol has collections of bookmarks for Atoms and Bonds: the Atom bookmarks and Bond bookmarks are stored separately from each other each bookmark, an integer, can map to more than one Atom or Bond these are currently used in molecule construction, but could also be useful for reaction mapping and the like information about rings (SSSR and the like) is stored in the molecule's RingInfo pointer.
typedef std::vector< boost::shared_ptr< ROMol > >	RDKit::MOL_SPTR_VECT