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This repository has been archived by the owner on Jul 10, 2024. It is now read-only.
Certain compounds are isotopically enriched with a specific isotope, but at non-specific atoms. It would be helpful for these to be understood in their most commonly drawn format.
This structure is how it's shown in ChemID, and represents a typical strategy for capturing isotope enrichment:
Enriched:
HASH:
<NONE>
Non-enriched:
HASH:
D1DBNGVNG-G9T7D2UU8L-GLXN2UBNFSF-GLF3JS6KB6T7
The first fails in standardization, as it contains query / psuedo atoms. However, it is common enough that it should probably be handled. It would ideally produce the same hash as if it were missing the Isotopic enrichment, with a distinct 4th level hash meaning "mixed isotopic enrichment".
It's just boolean. Extent of enrichment is well beyond what is usually captured / capturable with in a single molfile.
Really, the fragment method is just a hack to define a mixture of specific isotopic structures without drawing out each instance. It's somewhat analogous to undefined stereocenters implying a mixture of all wedge / dashes at those sites -- or having a markush structure to define variable substitution on a ring.
I suppose the deeper question here is, is lychi intended to handle mixtures of defined substances at all? And if so, which mixtures?
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Certain compounds are isotopically enriched with a specific isotope, but at non-specific atoms. It would be helpful for these to be understood in their most commonly drawn format.
Example 1
Iothalamic acid I-131
CasRN: 770645-97-1
ChemID link:
http://chem.sis.nlm.nih.gov/chemidplus/rn/770645-97-1
This structure is how it's shown in ChemID, and represents a typical strategy for capturing isotope enrichment:
Enriched:
HASH:
Non-enriched:
HASH:
The first fails in standardization, as it contains query / psuedo atoms. However, it is common enough that it should probably be handled. It would ideally produce the same hash as if it were missing the Isotopic enrichment, with a distinct 4th level hash meaning "mixed isotopic enrichment".
Proposed HASH:
Enriched Molfile:
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