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Jmol SMARTS implements ring-membership primitives [r
This coopting of [r] for large n technically is not compatible with OpenSMARTS, but since it is basically inconceivable that an actual ring of size 500 or 600 would ever be searched for using Jmol SMARTS, it is felt that this is not a practical problem.
The first feature corresponds to PF00106 (short chain dehydrogenase) and SUB158 (three or more ring of size 5).
The third feature corresponds to PF01126 (heme oxygenase) and SUB158 (three or more ring of size 5).
Similar(56)
This includes rings that encompass other smaller rings, for example, 1H-indole has rings of size 5, 6, and 9.
The penalty for presence of macrocycles increases molecular complexity when rings of size > 8 are present in the molecule.
Aromaticity is calculated by enumerating rings of size 6, and labelling only those that are capable of adopting a 6π aromatic alternating double bond forms.
The MACCS descriptors are a set of 166 predefined structural keys that encode patterns in the molecule (such as the presence of S-S bonds, rings of size 4, presence of halogen etc).
With regards to the common rings of size five and six, OrChem creates textual descriptors for every connected set of three of these encountered and incorporates this information into the fingerprint.
Six occur because the Open Babel SMILES writer does not output stereo symbols for double bonds in rings of size 8 or less as these are considered to be implicitly cis bonds.
In addition, a previously compiled bad list for organic compounds in aqueous solution (Meringer et al., 2013) and a preloaded bad list that excludes highly strained ring systems are used, rings of size 3 and 4 are forbidden, and Cl being connected to a carbon atom is prescribed.
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CEO of Professional Science Editing for Scientists @ prosciediting.com