New Extension Specifications: Rings, coordination number, sets of specification attributes#40
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mjohnson541 merged 9 commits intomainfrom Mar 28, 2026
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…g regularization regularization dimensions are only properly computed when a group/node is extended before this regularization dimensions were not computed for leaf nodes
This allows specifications of sublists of specification extensions So if atoms are provided for example as [[F,Cl,Br],[C],[O]] then [F,Cl,Br] can be picked as a subset of the atoms before this SIDT could only pick one atom for the specification, which is a problem when dealing with applications involving large portions of the periodic table
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This adds new extensions for forming rings, coordination number of atoms, and allows specification attributes to be expressed as sublists that can individually be split on (ex: [[F,Cl,Br],[O][C]]=> [F,Cl,Br]).
Additionally, allows reverse extension generation to be turned off and ensures regularization dimensions are computed for leaf nodes as needed during regularization.