Closed rapodaca closed 2 years ago
This table implies that [*]
has an isotope value of 1. Does this make sense? Probably, not, but neither does [*]
with an isotope of 0. It's an arbitrary convention.
An alternative approach:
Data Type | Description | Values |
---|---|---|
Index |
Unsigned integer | 0...232 |
Option<Type> |
Optional value | None , Type |
Ten |
Integer count | 0..10 |
PlusMinusTen |
Integer count | -9...10 |
Thousand |
Integer count | 0...1000 |
Element |
IUPAC-approved element symbol | Ac , Ag , Al , ... Zn |
HydrogenCount |
Hydrogen count | Implicit , Ten |
Configuration |
Configurational descriptor | Clockwise , Counterclockwise |
boolean |
Boolean | true , false |
Attribute | Description | Type | Default |
---|---|---|---|
index |
A unique identifier | Index |
- |
isotope |
Sum of proton and neutron counts | Option<Thousand> |
None |
element |
Elemental symbol | Option<Element> |
None |
hydrogens |
Hydrogen count | HydrogenCount |
0 |
configuration |
Configurational descriptor | Option<Configuration> |
None |
charge |
Formal charge | PlusMinusTen |
0 |
extension |
Application-specific data | Option<Thousand> |
None |
selected |
Whether the atom is selected | boolean |
false |
A table of Atom attributes should be present. It should use exactly the same terms used elsewhere in the ms.
C
,N
,O
,P
, orS
.... and so on.