This class represents OE2DRingDictionary that stores ring system layouts i.e. templates that can be plugged into the 2D coordinate generation system.
The following OEChem TK examples illustrate how to create and utilize user-defined ring layouts:
The following OEDepict TK example shows how to generate a multi-page PDF report of user-defined ring layouts:
- Example program ringdict2pdf.py
OE2DRingDictionary() OE2DRingDictionary(oemolistream &ims) OE2DRingDictionary(const std::string &filename)
Constructors that need documenting.
unsigned int AddRings(const OEMolBase &mol)
Returns the number of ring systems extracted from the given molecule and adds them to the dictionary.
The molecule with 2D coordinates.
All ring systems of the given molecule are enumerated and added to the ring dictionary by applying the following rules:
unsigned int NumRings() const
Returns the numer of rings stored in the dictionary.