Finger Print rings

FingerprintChemical fingerprints are used for both similarity and substructure searching. When used for similarity, a score accounts for features shared and different between compounds. For substructure searching, the fingerprint provides a prescreen of potential hits by enforcing that every feature encoded in the query fingerprint must be present in the reference. If a single feature is found in the query but not in the reference can it safely be discarded?

Common types of fingerprints include: substructure keys (MACCS, CACTVS), path (Daylight), circular (ECFP, Morgan), tree, and -gram (LINGOS, IBM). The fingerprint examples described below are often documented as being similarity fingerprints or “optimised for similarity” but it isn’t always stated that their use should be avoid for substructure screening. A fingerprint intended for similarity will often screen out results from a substructure search that do actually match (false negatives).

Connectivity

Circular and -gram fingerprints inherently can not be used for substructure filtering as they capture the absence as well as the presence of neighbours [1].

As is seen with the circular fingerprint, the number of neighbours (degree) is not invariant between the query and reference. The degree of the reference atoms must be equal or more to that of the query. The connectivity/degree can therefore not be encoded in the other types of fingerprints.

Hydrogen count

Similar to connectivity, the hydrogen count may be less than or greater than the query. The MACCS 166 substructure keys (as used in the open source toolkits) were reoptimised for similarity[2, 3]. As some keys match hydrogen counts, they should not be used as a substructure fingerprint:

In the compounds above, the MACCS keys 118 (‘[#6H2]([#6H2]*)*’>1) and 129 (‘[#6H2](~*~*~[#6H2]~*)~*’) are found in the query (left) but not the reference (right). The CACTVS substructure keys also match hydrogens (e.g. bit 329, 335) and have the same property. As with MACCS, the documentation states that the CACTVS keys are intended for similarity.

You might also like

Fingerprint Ring Instructions
Fingerprint Ring Instructions
Brent&Jess Fingerprint rings
Brent&Jess Fingerprint rings
Fingerprint Engraving on Wedding Ring Dublin
Fingerprint Engraving on Wedding Ring Dublin
Fingerprint Rings - laser engraved in Titanium, Black Zirco
Fingerprint Rings - laser engraved in Titanium, Black Zirco
Virgin Shine Virgin Shine Platinum Plated Rhinestone Water Prints Couple Rings
Jewelry (Virgin Shine)
  • Please choose the size you want,ring size is very important
  • It is not a very usual ring,it has a very concise fashion style and it also contains the precious mental,The ring is gold plated and you do not worry about the quality.
  • You will become more attractive after wearing the ring,it has a very fine appearance and can keep color in a long time, its pattern is very special but very attractive,Just...
  • The ring is very light and the inner surface is very smooth,giving your finger a good experience
  • Copper is very safe and be friendly to environment,we know it is very important for the jewelry
Bling Jewelry Bling Jewelry Black Enamel Clear CZ Zebra Design Dome Cocktail Ring Rhodium Plated
Jewelry (Bling Jewelry)
  • Zebra stripe ring
  • Black enamel, clear czs
  • Rhodium plated base metal
  • 4m band width
  • 9.4 grams
Goldtone with Black & Brown Iced Out Leopard Print Round Stretch Ring
Jewelry ()
  • This ring measures 1 inch from left to right and top to bottom.
  • One Size Fits All!
  • Great Quality Jewelry!
  • 100% Satisfaction Guaranteed!
Tianhong Fashion costume Jewelry Retro Vintage big Oval Wild gemstone Peacock Feather Leopard Print Adjustable finger Ring
Beauty (Tianhong)
  • 1.Condition:New
  • 2.Theme:Fashion
  • 3.Special design
  • 4.A good accessory
  • 5.Show your personal style
Goldtone with Iced Out Leopard Print and Silvertone with Iced Out Zebra Print Round S...
Jewelry ()
  • The ring measures 1 inch from left to right and top to bottom.
  • One Size Fits All!
  • Great Quality Jewelry!
  • 100% Satisfaction Guaranteed!