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Some atom block fields not supported? #2

@schatzsc

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@schatzsc

Is the impression correct that not all atom block fields from the Biovia documentation are supported (yet)?

In atom.rs under pub struct Atom { ... } you define charge (=CHG), valence (=VAL), and mass (=MASS) but not the multiplicity (=RAD). It is admittedly used very rarely (if you have distinguish singlet and triplet carbenes for example, or singlet and triplet dioxygen) but still these will behave chemically different, although electron count and mass are the same. Deliberate omission?

Also unsure about the "*" "pseudoatom" and multiattachment (ENDPTS ) which however is very important for organometallics (in particular pi-complexes)

Could you comment?

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