chemicalml 0.1.0 → 0.2.0

metadata

@@ -1,13 +1,14 @@
 --- !ruby/object:Gem::Specification
 name: chemicalml
 version: !ruby/object:Gem::Version
-  version: 0.1.0
+  version: 0.2.0
 platform: ruby
 authors:
 - Ribose Inc.
+autorequire:
 bindir: exe
 cert_chain: []
-date: 1980-01-02 00:00:00.000000000 Z
+date: 2026-07-14 00:00:00.000000000 Z
 dependencies:
 - !ruby/object:Gem::Dependency
   name: lutaml-model
@@ -32,6 +33,12 @@ executables: []
 extensions: []
 extra_rdoc_files: []
 files:
+- ".github/workflows/docs.yml"
+- ".github/workflows/links.yml"
+- ".github/workflows/opal.yml"
+- ".github/workflows/performance.yml"
+- ".github/workflows/rake.yml"
+- ".github/workflows/release.yml"
 - ".gitignore"
 - ".rubocop.yml"
 - CHANGELOG.md
@@ -58,8 +65,40 @@ files:
 - TODO.align/15-canon-fixture-roundtrip.md
 - TODO.align/16-schema24-convention-coverage.md
 - TODO.align/17-final-spec-lint.md
+- TODO.align/18-wire-class-registry.md
+- TODO.align/19-schema-aware-translator.md
+- TODO.align/20-missing-translator-rules.md
+- TODO.align/21-encapsulate-translator.md
+- TODO.align/22-dry-role-modules.md
+- TODO.align/23-final-spec-lint.md
+- TODO.align/24-autoload-wire-classes.md
+- TODO.align/25-value-container-schema-awareness.md
+- TODO.align/26-remove-dead-code.md
+- TODO.align/27-final-spec-lint.md
+- TODO.align/28-stereo-model.md
+- TODO.align/29-stereo-wire-children.md
+- TODO.align/30-stereo-translator.md
+- TODO.align/31-final-spec-lint.md
+- TODO.align/32-polymorphic-translator.md
+- TODO.align/33-polymorphic-parse.md
+- TODO.align/34-polymorphic-specs.md
+- TODO.align/35-final-spec-lint.md
 - TODO.align/README.md
+- TODO.align/README.round10.md
+- TODO.align/README.round11.md
+- TODO.align/README.round12.md
+- TODO.align/README.round13.md
+- TODO.align/README.round14.md
+- TODO.align/README.round15.md
+- TODO.align/README.round16.md
 - TODO.align/README.round2.md
+- TODO.align/README.round3.md
+- TODO.align/README.round4.md
+- TODO.align/README.round5.md
+- TODO.align/README.round6.md
+- TODO.align/README.round7.md
+- TODO.align/README.round8.md
+- TODO.align/README.round9.md
 - TODO.cml-full/01-reference-docs.md
 - TODO.cml-full/02-schema-versioned-model.md
 - TODO.cml-full/03-fixtures-scrape.md
@@ -72,39 +111,95 @@ files:
 - TODO.cml-full/README.md
 - chemicalml.gemspec
 - data/dictionaries/_index.yaml
+- data/dictionaries/cif.yaml
+- data/dictionaries/cml.yaml
+- data/dictionaries/cml_formula.yaml
+- data/dictionaries/cml_name.yaml
 - data/dictionaries/compchem.yaml
 - data/dictionaries/unit_non_si.yaml
 - data/dictionaries/unit_si.yaml
 - data/dictionaries/unit_type.yaml
 - lib/chemicalml.rb
 - lib/chemicalml/cml.rb
-- lib/chemicalml/cml/array.rb
-- lib/chemicalml/cml/atom.rb
-- lib/chemicalml/cml/atom_array.rb
-- lib/chemicalml/cml/atom_parity.rb
+- lib/chemicalml/cml/aliases.rb
 - lib/chemicalml/cml/base.rb
+- lib/chemicalml/cml/base/abundance.rb
+- lib/chemicalml/cml/base/action.rb
+- lib/chemicalml/cml/base/action_list.rb
+- lib/chemicalml/cml/base/amount.rb
+- lib/chemicalml/cml/base/angle.rb
+- lib/chemicalml/cml/base/any_cml.rb
 - lib/chemicalml/cml/base/array.rb
+- lib/chemicalml/cml/base/array_list.rb
 - lib/chemicalml/cml/base/atom.rb
 - lib/chemicalml/cml/base/atom_array.rb
 - lib/chemicalml/cml/base/atom_parity.rb
+- lib/chemicalml/cml/base/atom_set.rb
+- lib/chemicalml/cml/base/atom_type.rb
+- lib/chemicalml/cml/base/atom_type_list.rb
+- lib/chemicalml/cml/base/atomic_basis_function.rb
+- lib/chemicalml/cml/base/band.rb
+- lib/chemicalml/cml/base/band_list.rb
+- lib/chemicalml/cml/base/basis_set.rb
 - lib/chemicalml/cml/base/bond.rb
 - lib/chemicalml/cml/base/bond_array.rb
+- lib/chemicalml/cml/base/bond_set.rb
 - lib/chemicalml/cml/base/bond_stereo.rb
+- lib/chemicalml/cml/base/bond_type.rb
+- lib/chemicalml/cml/base/bond_type_list.rb
+- lib/chemicalml/cml/base/cell_parameter.rb
 - lib/chemicalml/cml/base/cml_module.rb
+- lib/chemicalml/cml/base/condition_list.rb
+- lib/chemicalml/cml/base/crystal.rb
+- lib/chemicalml/cml/base/definition.rb
+- lib/chemicalml/cml/base/description.rb
 - lib/chemicalml/cml/base/dictionary.rb
 - lib/chemicalml/cml/base/dictionary_entry.rb
+- lib/chemicalml/cml/base/dimension.rb
 - lib/chemicalml/cml/base/document.rb
+- lib/chemicalml/cml/base/documentation.rb
+- lib/chemicalml/cml/base/eigen.rb
+- lib/chemicalml/cml/base/electron.rb
 - lib/chemicalml/cml/base/formula.rb
+- lib/chemicalml/cml/base/fragment.rb
+- lib/chemicalml/cml/base/fragment_list.rb
+- lib/chemicalml/cml/base/gradient.rb
 - lib/chemicalml/cml/base/identifier.rb
+- lib/chemicalml/cml/base/isotope.rb
+- lib/chemicalml/cml/base/isotope_list.rb
+- lib/chemicalml/cml/base/join.rb
+- lib/chemicalml/cml/base/kpoint.rb
+- lib/chemicalml/cml/base/kpoint_list.rb
 - lib/chemicalml/cml/base/label.rb
+- lib/chemicalml/cml/base/lattice.rb
+- lib/chemicalml/cml/base/lattice_vector.rb
+- lib/chemicalml/cml/base/length.rb
+- lib/chemicalml/cml/base/line3.rb
+- lib/chemicalml/cml/base/link.rb
 - lib/chemicalml/cml/base/list.rb
+- lib/chemicalml/cml/base/map.rb
 - lib/chemicalml/cml/base/matrix.rb
+- lib/chemicalml/cml/base/mechanism.rb
+- lib/chemicalml/cml/base/mechanism_component.rb
 - lib/chemicalml/cml/base/metadata.rb
 - lib/chemicalml/cml/base/metadata_list.rb
 - lib/chemicalml/cml/base/molecule.rb
+- lib/chemicalml/cml/base/molecule_list.rb
 - lib/chemicalml/cml/base/name.rb
+- lib/chemicalml/cml/base/object.rb
+- lib/chemicalml/cml/base/observation.rb
 - lib/chemicalml/cml/base/parameter.rb
 - lib/chemicalml/cml/base/parameter_list.rb
+- lib/chemicalml/cml/base/particle.rb
+- lib/chemicalml/cml/base/peak.rb
+- lib/chemicalml/cml/base/peak_group.rb
+- lib/chemicalml/cml/base/peak_list.rb
+- lib/chemicalml/cml/base/peak_structure.rb
+- lib/chemicalml/cml/base/plane3.rb
+- lib/chemicalml/cml/base/point3.rb
+- lib/chemicalml/cml/base/potential.rb
+- lib/chemicalml/cml/base/potential_form.rb
+- lib/chemicalml/cml/base/potential_list.rb
 - lib/chemicalml/cml/base/product.rb
 - lib/chemicalml/cml/base/product_list.rb
 - lib/chemicalml/cml/base/property.rb
@@ -113,63 +208,123 @@ files:
 - lib/chemicalml/cml/base/reactant_list.rb
 - lib/chemicalml/cml/base/reaction.rb
 - lib/chemicalml/cml/base/reaction_list.rb
+- lib/chemicalml/cml/base/reaction_scheme.rb
+- lib/chemicalml/cml/base/reaction_step.rb
+- lib/chemicalml/cml/base/reaction_step_list.rb
+- lib/chemicalml/cml/base/reactive_centre.rb
+- lib/chemicalml/cml/base/region.rb
+- lib/chemicalml/cml/base/sample.rb
 - lib/chemicalml/cml/base/scalar.rb
+- lib/chemicalml/cml/base/spectator.rb
+- lib/chemicalml/cml/base/spectator_list.rb
+- lib/chemicalml/cml/base/spectrum.rb
+- lib/chemicalml/cml/base/spectrum_data.rb
+- lib/chemicalml/cml/base/spectrum_list.rb
+- lib/chemicalml/cml/base/sphere3.rb
+- lib/chemicalml/cml/base/stmml.rb
 - lib/chemicalml/cml/base/substance.rb
+- lib/chemicalml/cml/base/substance_list.rb
+- lib/chemicalml/cml/base/symmetry.rb
+- lib/chemicalml/cml/base/system.rb
+- lib/chemicalml/cml/base/table.rb
+- lib/chemicalml/cml/base/table_cell.rb
+- lib/chemicalml/cml/base/table_content.rb
+- lib/chemicalml/cml/base/table_header.rb
+- lib/chemicalml/cml/base/table_header_cell.rb
+- lib/chemicalml/cml/base/table_row.rb
+- lib/chemicalml/cml/base/table_row_list.rb
+- lib/chemicalml/cml/base/torsion.rb
+- lib/chemicalml/cml/base/transform3.rb
+- lib/chemicalml/cml/base/transition_state.rb
 - lib/chemicalml/cml/base/unit.rb
 - lib/chemicalml/cml/base/unit_list.rb
 - lib/chemicalml/cml/base/unit_type.rb
 - lib/chemicalml/cml/base/unit_type_list.rb
-- lib/chemicalml/cml/bond.rb
-- lib/chemicalml/cml/bond_array.rb
-- lib/chemicalml/cml/bond_stereo.rb
-- lib/chemicalml/cml/cml_module.rb
-- lib/chemicalml/cml/dictionary.rb
-- lib/chemicalml/cml/dictionary_entry.rb
-- lib/chemicalml/cml/document.rb
+- lib/chemicalml/cml/base/vector3.rb
+- lib/chemicalml/cml/base/xaxis.rb
+- lib/chemicalml/cml/base/yaxis.rb
+- lib/chemicalml/cml/base/z_matrix.rb
+- lib/chemicalml/cml/child_mappings.rb
 - lib/chemicalml/cml/elements.rb
-- lib/chemicalml/cml/formula.rb
-- lib/chemicalml/cml/identifier.rb
-- lib/chemicalml/cml/label.rb
-- lib/chemicalml/cml/list.rb
-- lib/chemicalml/cml/matrix.rb
-- lib/chemicalml/cml/metadata.rb
-- lib/chemicalml/cml/metadata_list.rb
-- lib/chemicalml/cml/molecule.rb
-- lib/chemicalml/cml/name.rb
 - lib/chemicalml/cml/namespace.rb
-- lib/chemicalml/cml/parameter.rb
-- lib/chemicalml/cml/parameter_list.rb
-- lib/chemicalml/cml/product.rb
-- lib/chemicalml/cml/product_list.rb
-- lib/chemicalml/cml/property.rb
-- lib/chemicalml/cml/property_list.rb
-- lib/chemicalml/cml/reactant.rb
-- lib/chemicalml/cml/reactant_list.rb
-- lib/chemicalml/cml/reaction.rb
-- lib/chemicalml/cml/reaction_list.rb
 - lib/chemicalml/cml/role.rb
+- lib/chemicalml/cml/role/abundance.rb
+- lib/chemicalml/cml/role/action.rb
+- lib/chemicalml/cml/role/action_list.rb
+- lib/chemicalml/cml/role/amount.rb
+- lib/chemicalml/cml/role/angle.rb
+- lib/chemicalml/cml/role/any_cml.rb
 - lib/chemicalml/cml/role/array.rb
+- lib/chemicalml/cml/role/array_list.rb
 - lib/chemicalml/cml/role/atom.rb
 - lib/chemicalml/cml/role/atom_array.rb
 - lib/chemicalml/cml/role/atom_parity.rb
+- lib/chemicalml/cml/role/atom_set.rb
+- lib/chemicalml/cml/role/atom_type.rb
+- lib/chemicalml/cml/role/atom_type_list.rb
+- lib/chemicalml/cml/role/atomic_basis_function.rb
+- lib/chemicalml/cml/role/band.rb
+- lib/chemicalml/cml/role/band_list.rb
+- lib/chemicalml/cml/role/basis_set.rb
 - lib/chemicalml/cml/role/bond.rb
 - lib/chemicalml/cml/role/bond_array.rb
+- lib/chemicalml/cml/role/bond_set.rb
 - lib/chemicalml/cml/role/bond_stereo.rb
+- lib/chemicalml/cml/role/bond_type.rb
+- lib/chemicalml/cml/role/bond_type_list.rb
+- lib/chemicalml/cml/role/cell_parameter.rb
 - lib/chemicalml/cml/role/cml_module.rb
+- lib/chemicalml/cml/role/condition_list.rb
+- lib/chemicalml/cml/role/crystal.rb
+- lib/chemicalml/cml/role/definition.rb
+- lib/chemicalml/cml/role/description.rb
 - lib/chemicalml/cml/role/dictionary.rb
 - lib/chemicalml/cml/role/dictionary_entry.rb
+- lib/chemicalml/cml/role/dimension.rb
 - lib/chemicalml/cml/role/document.rb
+- lib/chemicalml/cml/role/documentation.rb
+- lib/chemicalml/cml/role/eigen.rb
+- lib/chemicalml/cml/role/electron.rb
 - lib/chemicalml/cml/role/formula.rb
+- lib/chemicalml/cml/role/fragment.rb
+- lib/chemicalml/cml/role/fragment_list.rb
+- lib/chemicalml/cml/role/gradient.rb
 - lib/chemicalml/cml/role/identifier.rb
+- lib/chemicalml/cml/role/isotope.rb
+- lib/chemicalml/cml/role/isotope_list.rb
+- lib/chemicalml/cml/role/join.rb
+- lib/chemicalml/cml/role/kpoint.rb
+- lib/chemicalml/cml/role/kpoint_list.rb
 - lib/chemicalml/cml/role/label.rb
+- lib/chemicalml/cml/role/lattice.rb
+- lib/chemicalml/cml/role/lattice_vector.rb
+- lib/chemicalml/cml/role/length.rb
+- lib/chemicalml/cml/role/line3.rb
+- lib/chemicalml/cml/role/link.rb
 - lib/chemicalml/cml/role/list.rb
+- lib/chemicalml/cml/role/map.rb
 - lib/chemicalml/cml/role/matrix.rb
+- lib/chemicalml/cml/role/mechanism.rb
+- lib/chemicalml/cml/role/mechanism_component.rb
 - lib/chemicalml/cml/role/metadata.rb
 - lib/chemicalml/cml/role/metadata_list.rb
 - lib/chemicalml/cml/role/molecule.rb
+- lib/chemicalml/cml/role/molecule_list.rb
 - lib/chemicalml/cml/role/name.rb
+- lib/chemicalml/cml/role/object.rb
+- lib/chemicalml/cml/role/observation.rb
 - lib/chemicalml/cml/role/parameter.rb
 - lib/chemicalml/cml/role/parameter_list.rb
+- lib/chemicalml/cml/role/particle.rb
+- lib/chemicalml/cml/role/peak.rb
+- lib/chemicalml/cml/role/peak_group.rb
+- lib/chemicalml/cml/role/peak_list.rb
+- lib/chemicalml/cml/role/peak_structure.rb
+- lib/chemicalml/cml/role/plane3.rb
+- lib/chemicalml/cml/role/point3.rb
+- lib/chemicalml/cml/role/potential.rb
+- lib/chemicalml/cml/role/potential_form.rb
+- lib/chemicalml/cml/role/potential_list.rb
 - lib/chemicalml/cml/role/product.rb
 - lib/chemicalml/cml/role/product_list.rb
 - lib/chemicalml/cml/role/property.rb
@@ -178,26 +333,293 @@ files:
 - lib/chemicalml/cml/role/reactant_list.rb
 - lib/chemicalml/cml/role/reaction.rb
 - lib/chemicalml/cml/role/reaction_list.rb
+- lib/chemicalml/cml/role/reaction_scheme.rb
+- lib/chemicalml/cml/role/reaction_step.rb
+- lib/chemicalml/cml/role/reaction_step_list.rb
+- lib/chemicalml/cml/role/reactive_centre.rb
+- lib/chemicalml/cml/role/region.rb
+- lib/chemicalml/cml/role/sample.rb
 - lib/chemicalml/cml/role/scalar.rb
+- lib/chemicalml/cml/role/spectator.rb
+- lib/chemicalml/cml/role/spectator_list.rb
+- lib/chemicalml/cml/role/spectrum.rb
+- lib/chemicalml/cml/role/spectrum_data.rb
+- lib/chemicalml/cml/role/spectrum_list.rb
+- lib/chemicalml/cml/role/sphere3.rb
+- lib/chemicalml/cml/role/stmml.rb
 - lib/chemicalml/cml/role/substance.rb
+- lib/chemicalml/cml/role/substance_list.rb
+- lib/chemicalml/cml/role/symmetry.rb
+- lib/chemicalml/cml/role/system.rb
+- lib/chemicalml/cml/role/table.rb
+- lib/chemicalml/cml/role/table_cell.rb
+- lib/chemicalml/cml/role/table_content.rb
+- lib/chemicalml/cml/role/table_header.rb
+- lib/chemicalml/cml/role/table_header_cell.rb
+- lib/chemicalml/cml/role/table_row.rb
+- lib/chemicalml/cml/role/table_row_list.rb
+- lib/chemicalml/cml/role/torsion.rb
+- lib/chemicalml/cml/role/transform3.rb
+- lib/chemicalml/cml/role/transition_state.rb
 - lib/chemicalml/cml/role/unit.rb
 - lib/chemicalml/cml/role/unit_list.rb
 - lib/chemicalml/cml/role/unit_type.rb
 - lib/chemicalml/cml/role/unit_type_list.rb
-- lib/chemicalml/cml/scalar.rb
+- lib/chemicalml/cml/role/vector3.rb
+- lib/chemicalml/cml/role/xaxis.rb
+- lib/chemicalml/cml/role/yaxis.rb
+- lib/chemicalml/cml/role/z_matrix.rb
 - lib/chemicalml/cml/schema24.rb
+- lib/chemicalml/cml/schema24/abundance.rb
+- lib/chemicalml/cml/schema24/action.rb
+- lib/chemicalml/cml/schema24/action_list.rb
+- lib/chemicalml/cml/schema24/amount.rb
+- lib/chemicalml/cml/schema24/angle.rb
+- lib/chemicalml/cml/schema24/any_cml.rb
+- lib/chemicalml/cml/schema24/array.rb
+- lib/chemicalml/cml/schema24/array_list.rb
+- lib/chemicalml/cml/schema24/atom.rb
+- lib/chemicalml/cml/schema24/atom_array.rb
+- lib/chemicalml/cml/schema24/atom_parity.rb
+- lib/chemicalml/cml/schema24/atom_set.rb
+- lib/chemicalml/cml/schema24/atom_type.rb
+- lib/chemicalml/cml/schema24/atom_type_list.rb
+- lib/chemicalml/cml/schema24/atomic_basis_function.rb
+- lib/chemicalml/cml/schema24/band.rb
+- lib/chemicalml/cml/schema24/band_list.rb
+- lib/chemicalml/cml/schema24/basis_set.rb
+- lib/chemicalml/cml/schema24/bond.rb
+- lib/chemicalml/cml/schema24/bond_array.rb
+- lib/chemicalml/cml/schema24/bond_set.rb
+- lib/chemicalml/cml/schema24/bond_stereo.rb
+- lib/chemicalml/cml/schema24/bond_type.rb
+- lib/chemicalml/cml/schema24/bond_type_list.rb
+- lib/chemicalml/cml/schema24/cell_parameter.rb
+- lib/chemicalml/cml/schema24/condition_list.rb
 - lib/chemicalml/cml/schema24/configuration.rb
+- lib/chemicalml/cml/schema24/context.rb
+- lib/chemicalml/cml/schema24/crystal.rb
+- lib/chemicalml/cml/schema24/definition.rb
+- lib/chemicalml/cml/schema24/description.rb
+- lib/chemicalml/cml/schema24/dictionary.rb
+- lib/chemicalml/cml/schema24/dictionary_entry.rb
+- lib/chemicalml/cml/schema24/dimension.rb
+- lib/chemicalml/cml/schema24/document.rb
+- lib/chemicalml/cml/schema24/documentation.rb
+- lib/chemicalml/cml/schema24/eigen.rb
+- lib/chemicalml/cml/schema24/electron.rb
+- lib/chemicalml/cml/schema24/formula.rb
+- lib/chemicalml/cml/schema24/fragment.rb
+- lib/chemicalml/cml/schema24/fragment_list.rb
+- lib/chemicalml/cml/schema24/gradient.rb
+- lib/chemicalml/cml/schema24/identifier.rb
+- lib/chemicalml/cml/schema24/isotope.rb
+- lib/chemicalml/cml/schema24/isotope_list.rb
+- lib/chemicalml/cml/schema24/join.rb
+- lib/chemicalml/cml/schema24/kpoint.rb
+- lib/chemicalml/cml/schema24/kpoint_list.rb
+- lib/chemicalml/cml/schema24/label.rb
+- lib/chemicalml/cml/schema24/lattice.rb
+- lib/chemicalml/cml/schema24/lattice_vector.rb
+- lib/chemicalml/cml/schema24/length.rb
+- lib/chemicalml/cml/schema24/line3.rb
+- lib/chemicalml/cml/schema24/link.rb
+- lib/chemicalml/cml/schema24/list.rb
+- lib/chemicalml/cml/schema24/map.rb
+- lib/chemicalml/cml/schema24/matrix.rb
+- lib/chemicalml/cml/schema24/mechanism.rb
+- lib/chemicalml/cml/schema24/mechanism_component.rb
+- lib/chemicalml/cml/schema24/metadata.rb
+- lib/chemicalml/cml/schema24/metadata_list.rb
+- lib/chemicalml/cml/schema24/molecule.rb
+- lib/chemicalml/cml/schema24/molecule_list.rb
+- lib/chemicalml/cml/schema24/name.rb
+- lib/chemicalml/cml/schema24/object.rb
+- lib/chemicalml/cml/schema24/observation.rb
+- lib/chemicalml/cml/schema24/parameter.rb
+- lib/chemicalml/cml/schema24/parameter_list.rb
+- lib/chemicalml/cml/schema24/particle.rb
+- lib/chemicalml/cml/schema24/peak.rb
+- lib/chemicalml/cml/schema24/peak_group.rb
+- lib/chemicalml/cml/schema24/peak_list.rb
+- lib/chemicalml/cml/schema24/peak_structure.rb
+- lib/chemicalml/cml/schema24/plane3.rb
+- lib/chemicalml/cml/schema24/point3.rb
+- lib/chemicalml/cml/schema24/potential.rb
+- lib/chemicalml/cml/schema24/potential_form.rb
+- lib/chemicalml/cml/schema24/potential_list.rb
+- lib/chemicalml/cml/schema24/product.rb
+- lib/chemicalml/cml/schema24/product_list.rb
+- lib/chemicalml/cml/schema24/property.rb
+- lib/chemicalml/cml/schema24/property_list.rb
+- lib/chemicalml/cml/schema24/reactant.rb
+- lib/chemicalml/cml/schema24/reactant_list.rb
+- lib/chemicalml/cml/schema24/reaction.rb
+- lib/chemicalml/cml/schema24/reaction_list.rb
+- lib/chemicalml/cml/schema24/reaction_scheme.rb
+- lib/chemicalml/cml/schema24/reaction_step.rb
+- lib/chemicalml/cml/schema24/reaction_step_list.rb
+- lib/chemicalml/cml/schema24/reactive_centre.rb
+- lib/chemicalml/cml/schema24/region.rb
+- lib/chemicalml/cml/schema24/sample.rb
+- lib/chemicalml/cml/schema24/scalar.rb
+- lib/chemicalml/cml/schema24/spectator.rb
+- lib/chemicalml/cml/schema24/spectator_list.rb
+- lib/chemicalml/cml/schema24/spectrum.rb
+- lib/chemicalml/cml/schema24/spectrum_data.rb
+- lib/chemicalml/cml/schema24/spectrum_list.rb
+- lib/chemicalml/cml/schema24/sphere3.rb
+- lib/chemicalml/cml/schema24/stmml.rb
+- lib/chemicalml/cml/schema24/substance.rb
+- lib/chemicalml/cml/schema24/substance_list.rb
+- lib/chemicalml/cml/schema24/symmetry.rb
+- lib/chemicalml/cml/schema24/system.rb
+- lib/chemicalml/cml/schema24/table.rb
+- lib/chemicalml/cml/schema24/table_cell.rb
+- lib/chemicalml/cml/schema24/table_content.rb
+- lib/chemicalml/cml/schema24/table_header.rb
+- lib/chemicalml/cml/schema24/table_header_cell.rb
+- lib/chemicalml/cml/schema24/table_row.rb
+- lib/chemicalml/cml/schema24/table_row_list.rb
+- lib/chemicalml/cml/schema24/torsion.rb
+- lib/chemicalml/cml/schema24/transform3.rb
+- lib/chemicalml/cml/schema24/transition_state.rb
+- lib/chemicalml/cml/schema24/unit.rb
+- lib/chemicalml/cml/schema24/unit_list.rb
+- lib/chemicalml/cml/schema24/unit_type.rb
+- lib/chemicalml/cml/schema24/unit_type_list.rb
+- lib/chemicalml/cml/schema24/vector3.rb
+- lib/chemicalml/cml/schema24/xaxis.rb
+- lib/chemicalml/cml/schema24/yaxis.rb
+- lib/chemicalml/cml/schema24/z_matrix.rb
 - lib/chemicalml/cml/schema3.rb
+- lib/chemicalml/cml/schema3/abundance.rb
+- lib/chemicalml/cml/schema3/action.rb
+- lib/chemicalml/cml/schema3/action_list.rb
+- lib/chemicalml/cml/schema3/amount.rb
+- lib/chemicalml/cml/schema3/angle.rb
+- lib/chemicalml/cml/schema3/any_cml.rb
+- lib/chemicalml/cml/schema3/array.rb
+- lib/chemicalml/cml/schema3/array_list.rb
+- lib/chemicalml/cml/schema3/atom.rb
+- lib/chemicalml/cml/schema3/atom_array.rb
+- lib/chemicalml/cml/schema3/atom_parity.rb
+- lib/chemicalml/cml/schema3/atom_set.rb
+- lib/chemicalml/cml/schema3/atom_type.rb
+- lib/chemicalml/cml/schema3/atom_type_list.rb
+- lib/chemicalml/cml/schema3/atomic_basis_function.rb
+- lib/chemicalml/cml/schema3/band.rb
+- lib/chemicalml/cml/schema3/band_list.rb
+- lib/chemicalml/cml/schema3/basis_set.rb
+- lib/chemicalml/cml/schema3/bond.rb
+- lib/chemicalml/cml/schema3/bond_array.rb
+- lib/chemicalml/cml/schema3/bond_set.rb
+- lib/chemicalml/cml/schema3/bond_stereo.rb
+- lib/chemicalml/cml/schema3/bond_type.rb
+- lib/chemicalml/cml/schema3/bond_type_list.rb
+- lib/chemicalml/cml/schema3/cell_parameter.rb
+- lib/chemicalml/cml/schema3/cml_module.rb
+- lib/chemicalml/cml/schema3/condition_list.rb
 - lib/chemicalml/cml/schema3/configuration.rb
-- lib/chemicalml/cml/substance.rb
+- lib/chemicalml/cml/schema3/context.rb
+- lib/chemicalml/cml/schema3/crystal.rb
+- lib/chemicalml/cml/schema3/definition.rb
+- lib/chemicalml/cml/schema3/description.rb
+- lib/chemicalml/cml/schema3/dictionary.rb
+- lib/chemicalml/cml/schema3/dictionary_entry.rb
+- lib/chemicalml/cml/schema3/dimension.rb
+- lib/chemicalml/cml/schema3/document.rb
+- lib/chemicalml/cml/schema3/documentation.rb
+- lib/chemicalml/cml/schema3/eigen.rb
+- lib/chemicalml/cml/schema3/electron.rb
+- lib/chemicalml/cml/schema3/formula.rb
+- lib/chemicalml/cml/schema3/fragment.rb
+- lib/chemicalml/cml/schema3/fragment_list.rb
+- lib/chemicalml/cml/schema3/gradient.rb
+- lib/chemicalml/cml/schema3/identifier.rb
+- lib/chemicalml/cml/schema3/isotope.rb
+- lib/chemicalml/cml/schema3/isotope_list.rb
+- lib/chemicalml/cml/schema3/join.rb
+- lib/chemicalml/cml/schema3/kpoint.rb
+- lib/chemicalml/cml/schema3/kpoint_list.rb
+- lib/chemicalml/cml/schema3/label.rb
+- lib/chemicalml/cml/schema3/lattice.rb
+- lib/chemicalml/cml/schema3/lattice_vector.rb
+- lib/chemicalml/cml/schema3/length.rb
+- lib/chemicalml/cml/schema3/line3.rb
+- lib/chemicalml/cml/schema3/link.rb
+- lib/chemicalml/cml/schema3/list.rb
+- lib/chemicalml/cml/schema3/map.rb
+- lib/chemicalml/cml/schema3/matrix.rb
+- lib/chemicalml/cml/schema3/mechanism.rb
+- lib/chemicalml/cml/schema3/mechanism_component.rb
+- lib/chemicalml/cml/schema3/metadata.rb
+- lib/chemicalml/cml/schema3/metadata_list.rb
+- lib/chemicalml/cml/schema3/molecule.rb
+- lib/chemicalml/cml/schema3/molecule_list.rb
+- lib/chemicalml/cml/schema3/name.rb
+- lib/chemicalml/cml/schema3/object.rb
+- lib/chemicalml/cml/schema3/observation.rb
+- lib/chemicalml/cml/schema3/parameter.rb
+- lib/chemicalml/cml/schema3/parameter_list.rb
+- lib/chemicalml/cml/schema3/particle.rb
+- lib/chemicalml/cml/schema3/peak.rb
+- lib/chemicalml/cml/schema3/peak_group.rb
+- lib/chemicalml/cml/schema3/peak_list.rb
+- lib/chemicalml/cml/schema3/peak_structure.rb
+- lib/chemicalml/cml/schema3/plane3.rb
+- lib/chemicalml/cml/schema3/point3.rb
+- lib/chemicalml/cml/schema3/potential.rb
+- lib/chemicalml/cml/schema3/potential_form.rb
+- lib/chemicalml/cml/schema3/potential_list.rb
+- lib/chemicalml/cml/schema3/product.rb
+- lib/chemicalml/cml/schema3/product_list.rb
+- lib/chemicalml/cml/schema3/property.rb
+- lib/chemicalml/cml/schema3/property_list.rb
+- lib/chemicalml/cml/schema3/reactant.rb
+- lib/chemicalml/cml/schema3/reactant_list.rb
+- lib/chemicalml/cml/schema3/reaction.rb
+- lib/chemicalml/cml/schema3/reaction_list.rb
+- lib/chemicalml/cml/schema3/reaction_scheme.rb
+- lib/chemicalml/cml/schema3/reaction_step.rb
+- lib/chemicalml/cml/schema3/reaction_step_list.rb
+- lib/chemicalml/cml/schema3/reactive_centre.rb
+- lib/chemicalml/cml/schema3/region.rb
+- lib/chemicalml/cml/schema3/sample.rb
+- lib/chemicalml/cml/schema3/scalar.rb
+- lib/chemicalml/cml/schema3/spectator.rb
+- lib/chemicalml/cml/schema3/spectator_list.rb
+- lib/chemicalml/cml/schema3/spectrum.rb
+- lib/chemicalml/cml/schema3/spectrum_data.rb
+- lib/chemicalml/cml/schema3/spectrum_list.rb
+- lib/chemicalml/cml/schema3/sphere3.rb
+- lib/chemicalml/cml/schema3/stmml.rb
+- lib/chemicalml/cml/schema3/substance.rb
+- lib/chemicalml/cml/schema3/substance_list.rb
+- lib/chemicalml/cml/schema3/symmetry.rb
+- lib/chemicalml/cml/schema3/system.rb
+- lib/chemicalml/cml/schema3/table.rb
+- lib/chemicalml/cml/schema3/table_cell.rb
+- lib/chemicalml/cml/schema3/table_content.rb
+- lib/chemicalml/cml/schema3/table_header.rb
+- lib/chemicalml/cml/schema3/table_header_cell.rb
+- lib/chemicalml/cml/schema3/table_row.rb
+- lib/chemicalml/cml/schema3/table_row_list.rb
+- lib/chemicalml/cml/schema3/torsion.rb
+- lib/chemicalml/cml/schema3/transform3.rb
+- lib/chemicalml/cml/schema3/transition_state.rb
+- lib/chemicalml/cml/schema3/unit.rb
+- lib/chemicalml/cml/schema3/unit_list.rb
+- lib/chemicalml/cml/schema3/unit_type.rb
+- lib/chemicalml/cml/schema3/unit_type_list.rb
+- lib/chemicalml/cml/schema3/vector3.rb
+- lib/chemicalml/cml/schema3/xaxis.rb
+- lib/chemicalml/cml/schema3/yaxis.rb
+- lib/chemicalml/cml/schema3/z_matrix.rb
 - lib/chemicalml/cml/translator.rb
 - lib/chemicalml/cml/translator/value_translations.rb
-- lib/chemicalml/cml/unit.rb
-- lib/chemicalml/cml/unit_list.rb
-- lib/chemicalml/cml/unit_type.rb
-- lib/chemicalml/cml/unit_type_list.rb
 - lib/chemicalml/cml/visitable.rb
-- lib/chemicalml/cml/wire_class_macro.rb
+- lib/chemicalml/cml/wire_class_registry.rb
 - lib/chemicalml/context_configuration.rb
 - lib/chemicalml/convention.rb
 - lib/chemicalml/convention/base.rb
@@ -213,8 +635,18 @@ files:
 - lib/chemicalml/convention/molecular.rb
 - lib/chemicalml/convention/molecular/constraints.rb
 - lib/chemicalml/convention/molecular/constraints/atom_array_must_contain_atoms.rb
+- lib/chemicalml/convention/molecular/constraints/atom_coordinates_must_be_paired.rb
+- lib/chemicalml/convention/molecular/constraints/atom_id_must_match_pattern.rb
 - lib/chemicalml/convention/molecular/constraints/atom_ids_unique_within_molecule.rb
+- lib/chemicalml/convention/molecular/constraints/atom_must_have_element_type.rb
+- lib/chemicalml/convention/molecular/constraints/atom_must_have_id.rb
+- lib/chemicalml/convention/molecular/constraints/bond_must_have_atom_refs2.rb
+- lib/chemicalml/convention/molecular/constraints/bond_must_have_order.rb
 - lib/chemicalml/convention/molecular/constraints/bond_must_reference_atoms_in_same_molecule.rb
+- lib/chemicalml/convention/molecular/constraints/bond_order_should_not_be_numeric.rb
+- lib/chemicalml/convention/molecular/constraints/molecule_must_have_id.rb
+- lib/chemicalml/convention/molecular/constraints/property_must_have_dict_ref.rb
+- lib/chemicalml/convention/molecular/constraints/scalar_must_have_data_type.rb
 - lib/chemicalml/convention/registry.rb
 - lib/chemicalml/convention/unit_dictionary.rb
 - lib/chemicalml/convention/unit_dictionary/constraints.rb
@@ -233,7 +665,9 @@ files:
 - lib/chemicalml/errors.rb
 - lib/chemicalml/model.rb
 - lib/chemicalml/model/atom.rb
+- lib/chemicalml/model/atom_parity.rb
 - lib/chemicalml/model/bond.rb
+- lib/chemicalml/model/bond_stereo.rb
 - lib/chemicalml/model/cml_array.rb
 - lib/chemicalml/model/cml_module.rb
 - lib/chemicalml/model/document.rb
@@ -286,6 +720,7 @@ metadata:
   source_code_uri: https://github.com/lutaml/chemicalml
   changelog_uri: https://github.com/lutaml/chemicalml/blob/main/CHANGELOG.md
   rubygems_mfa_required: 'true'
+post_install_message:
 rdoc_options: []
 require_paths:
 - lib
@@ -300,7 +735,8 @@ required_rubygems_version: !ruby/object:Gem::Requirement
     - !ruby/object:Gem::Version
       version: '0'
 requirements: []
-rubygems_version: 3.6.9
+rubygems_version: 3.5.22
+signing_key:
 specification_version: 4
 summary: ChemML — Chemical Markup Language (CML) for Ruby.
 test_files: []