chemicalml 0.1.0

data/lib/chemicalml/cml/role/parameter.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <parameter> element, regardless of schema version.
+      # Included by Schema3::Parameter and Schema24::Parameter.
+      module Parameter
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/parameter_list.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <parameterlist> element, regardless of schema version.
+      # Included by Schema3::ParameterList and Schema24::ParameterList.
+      module ParameterList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/product.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <product> element, regardless of schema version.
+      # Included by Schema3::Product and Schema24::Product.
+      module Product
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/product_list.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <productlist> element, regardless of schema version.
+      # Included by Schema3::ProductList and Schema24::ProductList.
+      module ProductList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/property.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <property> element, regardless of schema version.
+      # Included by Schema3::Property and Schema24::Property.
+      module Property
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/property_list.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <propertylist> element, regardless of schema version.
+      # Included by Schema3::PropertyList and Schema24::PropertyList.
+      module PropertyList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/reactant.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <reactant> element, regardless of schema version.
+      # Included by Schema3::Reactant and Schema24::Reactant.
+      module Reactant
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/reactant_list.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <reactantlist> element, regardless of schema version.
+      # Included by Schema3::ReactantList and Schema24::ReactantList.
+      module ReactantList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/reaction.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <reaction> element, regardless of schema version.
+      # Included by Schema3::Reaction and Schema24::Reaction.
+      module Reaction
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/reaction_list.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <reactionlist> element, regardless of schema version.
+      # Included by Schema3::ReactionList and Schema24::ReactionList.
+      module ReactionList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/scalar.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <scalar> element, regardless of schema version.
+      # Included by Schema3::Scalar and Schema24::Scalar.
+      module Scalar
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/substance.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <substance> element, regardless of schema version.
+      # Included by Schema3::Substance and Schema24::Substance.
+      module Substance
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/unit.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <unit> element, regardless of schema version.
+      # Included by Schema3::Unit and Schema24::Unit.
+      module Unit
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/unit_list.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <unitlist> element, regardless of schema version.
+      # Included by Schema3::UnitList and Schema24::UnitList.
+      module UnitList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/unit_type.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <unittype> element, regardless of schema version.
+      # Included by Schema3::UnitType and Schema24::UnitType.
+      module UnitType
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role/unit_type_list.rb

@@ -0,0 +1,13 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Role
+      # Type marker for any wire class implementing the CML
+      # <unittypelist> element, regardless of schema version.
+      # Included by Schema3::UnitTypeList and Schema24::UnitTypeList.
+      module UnitTypeList
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/role.rb

@@ -0,0 +1,54 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    # Role marker modules — one per CML element. Included by every
+    # schema-versioned wire class for that element (`Schema3::Molecule`
+    # and `Schema24::Molecule` both `include Role::Molecule`).
+    #
+    # Constraints and translator rules check `node.is_a?(Role::Molecule)`
+    # instead of `is_a?(Schema3::Molecule) || is_a?(Schema24::Molecule)`.
+    # Adding Schema5 later requires zero constraint edits — Schema5's
+    # classes just include the relevant Role modules.
+    #
+    # Each Role module is empty — it's a pure type marker, no methods.
+    module Role
+      autoload :Array,           "chemicalml/cml/role/array"
+      autoload :Atom,            "chemicalml/cml/role/atom"
+      autoload :AtomArray,       "chemicalml/cml/role/atom_array"
+      autoload :AtomParity,      "chemicalml/cml/role/atom_parity"
+      autoload :Bond,            "chemicalml/cml/role/bond"
+      autoload :BondArray,       "chemicalml/cml/role/bond_array"
+      autoload :BondStereo,      "chemicalml/cml/role/bond_stereo"
+      autoload :Dictionary,      "chemicalml/cml/role/dictionary"
+      autoload :DictionaryEntry, "chemicalml/cml/role/dictionary_entry"
+      autoload :Document,        "chemicalml/cml/role/document"
+      autoload :Formula,         "chemicalml/cml/role/formula"
+      autoload :Identifier,      "chemicalml/cml/role/identifier"
+      autoload :Label,           "chemicalml/cml/role/label"
+      autoload :List,            "chemicalml/cml/role/list"
+      autoload :Matrix,          "chemicalml/cml/role/matrix"
+      autoload :Metadata,        "chemicalml/cml/role/metadata"
+      autoload :MetadataList,    "chemicalml/cml/role/metadata_list"
+      autoload :Molecule,        "chemicalml/cml/role/molecule"
+      autoload :Module,          "chemicalml/cml/role/cml_module"
+      autoload :Name,            "chemicalml/cml/role/name"
+      autoload :Parameter,       "chemicalml/cml/role/parameter"
+      autoload :ParameterList,   "chemicalml/cml/role/parameter_list"
+      autoload :Product,         "chemicalml/cml/role/product"
+      autoload :ProductList,     "chemicalml/cml/role/product_list"
+      autoload :Property,        "chemicalml/cml/role/property"
+      autoload :PropertyList,    "chemicalml/cml/role/property_list"
+      autoload :Reaction,        "chemicalml/cml/role/reaction"
+      autoload :ReactionList,    "chemicalml/cml/role/reaction_list"
+      autoload :Reactant,        "chemicalml/cml/role/reactant"
+      autoload :ReactantList,    "chemicalml/cml/role/reactant_list"
+      autoload :Scalar,          "chemicalml/cml/role/scalar"
+      autoload :Substance,       "chemicalml/cml/role/substance"
+      autoload :Unit,            "chemicalml/cml/role/unit"
+      autoload :UnitList,        "chemicalml/cml/role/unit_list"
+      autoload :UnitType,        "chemicalml/cml/role/unit_type"
+      autoload :UnitTypeList,    "chemicalml/cml/role/unit_type_list"
+    end
+  end
+end

data/lib/chemicalml/cml/scalar.rb

@@ -0,0 +1,10 @@
+# frozen_string_literal: true
+
+# Backward-compatible alias. New code should reference the versioned
+# class directly: Chemicalml::Cml::Schema3::Scalar.
+module Chemicalml
+  module Cml
+    remove_const(:Scalar) if const_defined?(:Scalar, false)
+    const_set(:Scalar, Chemicalml::Cml::Schema3::Scalar)
+  end
+end

data/lib/chemicalml/cml/schema24/configuration.rb

@@ -0,0 +1,19 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Schema24
+      module Configuration
+        extend Chemicalml::ContextConfiguration
+
+        CONTEXT_ID = :chemicalml_schema24
+
+        # Schema 2.4 lacks the generic <module> element (introduced
+        # in Schema 3) — skip its registration.
+        def self.register_models!
+          register_elements!(except: Chemicalml::Cml::Elements::SCHEMA3_ONLY)
+        end
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/schema24.rb

@@ -0,0 +1,40 @@
+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    # Schema 2.4 wire classes. Same generation pattern as Schema 3,
+    # but skips elements that don't exist in Schema 2.4 (notably
+    # `<module>`, which was introduced in Schema 3).
+    #
+    # Schema-2.4-specific deviations live in additional
+    # `Base::Schema24Only::*` modules included by the relevant class
+    # via `Base::*` mixins.
+    module Schema24
+      extend Chemicalml::VersionedParser
+      autoload :Configuration, "chemicalml/cml/schema24/configuration"
+
+      SCHEMA = Chemicalml::Schema::Registry.lookup(:schema24)
+
+      skip = Chemicalml::Cml::Elements::SCHEMA3_ONLY.to_set
+      Chemicalml::Cml::Elements::ALL.each_key do |class_name|
+        next if skip.include?(class_name)
+
+        base_module = Chemicalml::Cml::Base.const_get(class_name)
+        klass = Class.new(Lutaml::Model::Serializable) do
+          include base_module
+          include Chemicalml::Cml::Visitable
+        end
+        klass.define_singleton_method(:lutaml_default_register) { :chemicalml_schema24 }
+        const_set(class_name, klass)
+      end
+
+      def self.schema
+        SCHEMA
+      end
+
+      def self.ensure_registered!
+        Configuration.ensure_registered!
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/schema3/configuration.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    module Schema3
+      module Configuration
+        extend Chemicalml::ContextConfiguration
+
+        CONTEXT_ID = :chemicalml_schema3
+
+        def self.register_models!
+          register_elements!
+        end
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/schema3.rb

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+# frozen_string_literal: true
+
+module Chemicalml
+  module Cml
+    # Schema 3 wire classes. Each is a `Lutaml::Model::Serializable`
+    # subclass that includes the shared declaration mixin from
+    # `Chemicalml::Cml::Base::*` and `Chemicalml::Cml::Visitable`.
+    #
+    # The full element set is generated in-place from
+    # `Chemicalml::Cml::Elements::ALL` — adding a new CML element
+    # means adding one entry there, not 35+ boilerplate files here.
+    # Schema-3-specific deviations live in additional
+    # `Base::Schema3Only::*` modules included by the relevant class
+    # via `Base::*` mixins.
+    module Schema3
+      extend Chemicalml::VersionedParser
+      autoload :Configuration, "chemicalml/cml/schema3/configuration"
+
+      SCHEMA = Chemicalml::Schema::Registry.lookup(:schema3)
+
+      Chemicalml::Cml::Elements::ALL.each_key do |class_name|
+        base_module = Chemicalml::Cml::Base.const_get(class_name)
+        klass = Class.new(Lutaml::Model::Serializable) do
+          include base_module
+          include Chemicalml::Cml::Visitable
+        end
+        klass.define_singleton_method(:lutaml_default_register) { :chemicalml_schema3 }
+        const_set(class_name, klass)
+      end
+
+      def self.schema
+        SCHEMA
+      end
+
+      def self.ensure_registered!
+        Configuration.ensure_registered!
+      end
+    end
+  end
+end

data/lib/chemicalml/cml/substance.rb

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+# frozen_string_literal: true
+
+# Backward-compatible alias. New code should reference the versioned
+# class directly: Chemicalml::Cml::Schema3::Substance.
+module Chemicalml
+  module Cml
+    remove_const(:Substance) if const_defined?(:Substance, false)
+    const_set(:Substance, Chemicalml::Cml::Schema3::Substance)
+  end
+end