asciichem-model 0.3.2

data/schemas/v1/zmatrix.yaml

@@ -0,0 +1,41 @@
+%YAML 1.2
+---
+$id: "https://github.com/asciichem/asciichem-model/v1/zmatrix"
+title: AsciiChem ZMatrix node
+description: |
+  Internal coordinates: each row places an atom by distance/angle/
+  dihedral relative to previously defined atoms.
+type: object
+required: [type]
+properties:
+  type:
+    const: zmatrix
+  rows:
+    type: array
+    items:
+      type: object
+      required: [atom]
+      properties:
+        atom:
+          type: string
+          description: This row's atom label, e.g. "H1".
+        ref1:
+          type: string
+          description: Label of the bond-length reference atom.
+        distance:
+          type: string
+          description: Bond length to ref1.
+        ref2:
+          type: string
+          description: Label of the angle reference atom.
+        angle:
+          type: string
+          description: Angle atom-ref1-ref2 (degrees).
+        ref3:
+          type: string
+          description: Label of the dihedral reference atom.
+        dihedral:
+          type: string
+          description: Dihedral ref2-ref1-atom angle (degrees).
+      additionalProperties: false
+additionalProperties: false

metadata

@@ -0,0 +1,136 @@
+--- !ruby/object:Gem::Specification
+name: asciichem-model
+version: !ruby/object:Gem::Version
+  version: 0.3.2
+platform: ruby
+authors:
+- AsciiChem contributors
+bindir: exe
+cert_chain: []
+date: 1980-01-02 00:00:00.000000000 Z
+dependencies:
+- !ruby/object:Gem::Dependency
+  name: json_schemer
+  requirement: !ruby/object:Gem::Requirement
+    requirements:
+    - - ">="
+      - !ruby/object:Gem::Version
+        version: '0.2'
+    - - "<"
+      - !ruby/object:Gem::Version
+        version: '3'
+  type: :runtime
+  prerelease: false
+  version_requirements: !ruby/object:Gem::Requirement
+    requirements:
+    - - ">="
+      - !ruby/object:Gem::Version
+        version: '0.2'
+    - - "<"
+      - !ruby/object:Gem::Version
+        version: '3'
+description: LutaML model definitions and versioned JSON Schemas that every AsciiChem
+  implementation (Ruby, TypeScript, Python) conforms to.
+executables:
+- generate-types-from-schemas
+extensions: []
+extra_rdoc_files: []
+files:
+- LICENSE
+- README.adoc
+- docs/adr/0001-language-bindings.adoc
+- exe/generate-types-from-schemas
+- lib/asciichem_model.rb
+- lib/asciichem_model/schema_type_generator.rb
+- lib/asciichem_model/validators.rb
+- lib/asciichem_model/version.rb
+- models/asciichem/Atom.lutaml
+- models/asciichem/Bond.lutaml
+- models/asciichem/Calculation.lutaml
+- models/asciichem/Crystal.lutaml
+- models/asciichem/ElectronConfiguration.lutaml
+- models/asciichem/EmbeddedMath.lutaml
+- models/asciichem/Formula.lutaml
+- models/asciichem/Group.lutaml
+- models/asciichem/Identifier.lutaml
+- models/asciichem/Mechanism.lutaml
+- models/asciichem/Molecule.lutaml
+- models/asciichem/Name.lutaml
+- models/asciichem/Provenance.lutaml
+- models/asciichem/Reaction.lutaml
+- models/asciichem/ReactionCascade.lutaml
+- models/asciichem/Spectrum.lutaml
+- models/asciichem/SubstanceRecord.lutaml
+- models/asciichem/Text.lutaml
+- models/asciichem/ZMatrix.lutaml
+- schemas/v1/atom.yaml
+- schemas/v1/bond.yaml
+- schemas/v1/calculation.yaml
+- schemas/v1/crystal.yaml
+- schemas/v1/electron-configuration.yaml
+- schemas/v1/embedded-math.yaml
+- schemas/v1/examples/01-atom-isotope.yaml
+- schemas/v1/examples/02-molecule-water.yaml
+- schemas/v1/examples/03-group-multiplicity.yaml
+- schemas/v1/examples/04-reaction-conditions.yaml
+- schemas/v1/examples/05-substance-record-aspirin.yaml
+- schemas/v1/examples/06-electron-configuration.yaml
+- schemas/v1/examples/07-spectrum.yaml
+- schemas/v1/examples/99-01-negative-atom-bad-element.yaml
+- schemas/v1/examples/99-02-negative-identifier-bad-convention.yaml
+- schemas/v1/examples/99-03-negative-group-empty.yaml
+- schemas/v1/formula.yaml
+- schemas/v1/group.yaml
+- schemas/v1/identifier.yaml
+- schemas/v1/mechanism.yaml
+- schemas/v1/molecule.yaml
+- schemas/v1/name.yaml
+- schemas/v1/provenance.yaml
+- schemas/v1/reaction-cascade.yaml
+- schemas/v1/reaction.yaml
+- schemas/v1/spectrum.yaml
+- schemas/v1/substance-record.yaml
+- schemas/v1/text.yaml
+- schemas/v1/types/atom.ts
+- schemas/v1/types/bond.ts
+- schemas/v1/types/calculation.ts
+- schemas/v1/types/crystal.ts
+- schemas/v1/types/electron-configuration.ts
+- schemas/v1/types/embedded-math.ts
+- schemas/v1/types/formula.ts
+- schemas/v1/types/group.ts
+- schemas/v1/types/identifier.ts
+- schemas/v1/types/index.ts
+- schemas/v1/types/mechanism.ts
+- schemas/v1/types/molecule.ts
+- schemas/v1/types/name.ts
+- schemas/v1/types/provenance.ts
+- schemas/v1/types/reaction-cascade.ts
+- schemas/v1/types/reaction.ts
+- schemas/v1/types/spectrum.ts
+- schemas/v1/types/substance-record.ts
+- schemas/v1/types/text.ts
+- schemas/v1/types/zmatrix.ts
+- schemas/v1/zmatrix.yaml
+homepage: https://asciichem.github.io
+licenses:
+- MIT
+metadata: {}
+rdoc_options: []
+require_paths:
+- lib
+required_ruby_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '3.0'
+required_rubygems_version: !ruby/object:Gem::Requirement
+  requirements:
+  - - ">="
+    - !ruby/object:Gem::Version
+      version: '0'
+requirements: []
+rubygems_version: 4.0.16
+specification_version: 4
+summary: Normative semantic model and schemas for the AsciiChem ecosystem
+test_files: []