Novel blocks and sub-blocks

Important changes have been made in the organization of molecular descriptors in different logical blocks. These were further divided into sub-blocks in order to make management, selection, and analysis of descriptors easier. The novel window for descriptor selection allows also calculation of single molecular descriptors selected from different blocks.

Some descriptor blocks of Dragon 5.5 have been moved to different locations and some have been renamed. The most important changes about blocks are summarized below.

Novel block of ring descriptors. Dragon 5.5 ring indices, partly belonging to the block of constitutional descriptors and partly to that of topological descriptors, were placed all together into a novel dedicated block called Ring descriptors.

ID 5.5	Symbol	Definition	Block 5.0	Block 6.0
17	ARR	aromatic ratio	Constitutional descriptors	Ring descriptors
18	nCIC	number of rings (cyclomatic number)	Constitutional descriptors	Ring descriptors
19	nCIR	number of circuits	Constitutional descriptors	Ring descriptors
38	nR03	number of 3-membered rings	Constitutional descriptors	Ring descriptors
39	nR04	number of 4-membered rings	Constitutional descriptors	Ring descriptors
40	nR05	number of 5-membered rings	Constitutional descriptors	Ring descriptors
41	nR06	number of 6-membered rings	Constitutional descriptors	Ring descriptors
42	nR07	number of 7-membered rings	Constitutional descriptors	Ring descriptors
43	nR08	number of 8-membered rings	Constitutional descriptors	Ring descriptors
44	nR09	number of 9-membered rings	Constitutional descriptors	Ring descriptors
45	nR10	number of 10-membered rings	Constitutional descriptors	Ring descriptors
46	nR11	number of 11-membered rings	Constitutional descriptors	Ring descriptors
47	nR12	number of 12-membered rings	Constitutional descriptors	Ring descriptors
48	nBnz	number of benzene-like rings	Constitutional descriptors	Ring descriptors
122	D/Dr03	distance/detour ring index of order 3	Topological descriptors	Ring descriptors
123	D/Dr04	distance/detour ring index of order 4	Topological descriptors	Ring descriptors
124	D/Dr05	distance/detour ring index of order 5	Topological descriptors	Ring descriptors
125	D/Dr06	distance/detour ring index of order 6	Topological descriptors	Ring descriptors
126	D/Dr07	distance/detour ring index of order 7	Topological descriptors	Ring descriptors
127	D/Dr08	distance/detour ring index of order 8	Topological descriptors	Ring descriptors
128	D/Dr09	distance/detour ring index of order 9	Topological descriptors	Ring descriptors
129	D/Dr10	distance/detour ring index of order 10	Topological descriptors	Ring descriptors
130	D/Dr11	distance/detour ring index of order 11	Topological descriptors	Ring descriptors
131	D/Dr12	distance/detour ring index of order 12	Topological descriptors	Ring descriptors

In addition to the block of Ring descriptors, other novel descriptor blocks are: