@mat3ra/esse 2024.3.22-0 → 2024.3.25-0

package/dist/js/schema/properties_directory/structural/inchi_key.json

@@ -1,19 +0,0 @@
-{
-    "$id": "properties-directory/structural/inchi-key",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "InChI key representation schema",
-    "type": "object",
-    "required": [
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "inchi_key"
-            ]
-        },
-        "value": {
-            "type": "string"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/lattice/lattice_bravais.json

@@ -1,81 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/lattice-bravais",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice implicit schema",
-    "type": "object",
-    "required": [
-        "a",
-        "alpha",
-        "b",
-        "beta",
-        "c",
-        "gamma",
-        "type"
-    ],
-    "properties": {
-        "type": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice type schema",
-            "type": "string",
-            "enum": [
-                "CUB",
-                "BCC",
-                "FCC",
-                "TET",
-                "MCL",
-                "ORC",
-                "ORCC",
-                "ORCF",
-                "ORCI",
-                "HEX",
-                "BCT",
-                "TRI",
-                "MCLC",
-                "RHL"
-            ]
-        },
-        "units": {
-            "type": "object",
-            "properties": {
-                "length": {
-                    "type": "string",
-                    "enum": [
-                        "angstrom",
-                        "bohr"
-                    ]
-                },
-                "angle": {
-                    "type": "string",
-                    "enum": [
-                        "degree",
-                        "radian"
-                    ]
-                }
-            }
-        },
-        "a": {
-            "description": "length of the first lattice vector",
-            "type": "number"
-        },
-        "b": {
-            "description": "length of the second lattice vector",
-            "type": "number"
-        },
-        "c": {
-            "description": "length of the third lattice vector",
-            "type": "number"
-        },
-        "alpha": {
-            "description": "angle between first and second lattice vector",
-            "type": "number"
-        },
-        "beta": {
-            "description": "angle between second and third lattice vector",
-            "type": "number"
-        },
-        "gamma": {
-            "description": "angle between first and third lattice vector",
-            "type": "number"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/lattice/lattice_vectors.json

@@ -1,63 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/lattice-vectors",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice explicit unit",
-    "type": "object",
-    "required": [
-        "a",
-        "b",
-        "c"
-    ],
-    "properties": {
-        "alat": {
-            "description": "lattice parameter for fractional coordinates",
-            "type": "number",
-            "default": 1
-        },
-        "units": {
-            "enum": [
-                "km",
-                "m",
-                "pm",
-                "nm",
-                "angstrom",
-                "a.u.",
-                "bohr",
-                "fractional",
-                "crystal",
-                "cartesian",
-                "alat"
-            ]
-        },
-        "a": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        },
-        "b": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        },
-        "c": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "array of 3 number elements schema",
-            "type": "array",
-            "minItems": 3,
-            "maxItems": 3,
-            "items": {
-                "type": "number"
-            }
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/lattice/type_enum.json

@@ -1,22 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/type-enum",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type schema",
-    "type": "string",
-    "enum": [
-        "CUB",
-        "BCC",
-        "FCC",
-        "TET",
-        "MCL",
-        "ORC",
-        "ORCC",
-        "ORCF",
-        "ORCI",
-        "HEX",
-        "BCT",
-        "TRI",
-        "MCLC",
-        "RHL"
-    ]
-}

package/dist/js/schema/properties_directory/structural/lattice/type_extended_enum.json

@@ -1,32 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice/type-extended-enum",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice type extended schema",
-    "type": "string",
-    "enum": [
-        "BCC",
-        "BCT-1",
-        "BCT-2",
-        "CUB",
-        "FCC",
-        "HEX",
-        "MCL",
-        "MCLC-1",
-        "MCLC-2",
-        "MCLC-3",
-        "MCLC-4",
-        "MCLC-5",
-        "ORC",
-        "ORCC",
-        "ORCF-1",
-        "ORCF-2",
-        "ORCF-3",
-        "ORCI",
-        "RHL-1",
-        "RHL-2",
-        "TET",
-        "TRI_1a",
-        "TRI_2a",
-        "TRI_1b"
-    ]
-}

package/dist/js/schema/properties_directory/structural/lattice.json

@@ -1,148 +0,0 @@
-{
-    "$id": "properties-directory/structural/lattice",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "lattice schema",
-    "type": "object",
-    "required": [
-        "a",
-        "alpha",
-        "b",
-        "beta",
-        "c",
-        "gamma",
-        "type"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "lattice"
-            ]
-        },
-        "vectors": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice explicit unit",
-            "type": "object",
-            "required": [
-                "a",
-                "b",
-                "c"
-            ],
-            "properties": {
-                "alat": {
-                    "description": "lattice parameter for fractional coordinates",
-                    "type": "number",
-                    "default": 1
-                },
-                "units": {
-                    "enum": [
-                        "km",
-                        "m",
-                        "pm",
-                        "nm",
-                        "angstrom",
-                        "a.u.",
-                        "bohr",
-                        "fractional",
-                        "crystal",
-                        "cartesian",
-                        "alat"
-                    ]
-                },
-                "a": {
-                    "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
-                    "type": "array",
-                    "minItems": 3,
-                    "maxItems": 3,
-                    "items": {
-                        "type": "number"
-                    }
-                },
-                "b": {
-                    "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
-                    "type": "array",
-                    "minItems": 3,
-                    "maxItems": 3,
-                    "items": {
-                        "type": "number"
-                    }
-                },
-                "c": {
-                    "$schema": "http://json-schema.org/draft-07/schema#",
-                    "title": "array of 3 number elements schema",
-                    "type": "array",
-                    "minItems": 3,
-                    "maxItems": 3,
-                    "items": {
-                        "type": "number"
-                    }
-                }
-            }
-        },
-        "type": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "lattice type schema",
-            "type": "string",
-            "enum": [
-                "CUB",
-                "BCC",
-                "FCC",
-                "TET",
-                "MCL",
-                "ORC",
-                "ORCC",
-                "ORCF",
-                "ORCI",
-                "HEX",
-                "BCT",
-                "TRI",
-                "MCLC",
-                "RHL"
-            ]
-        },
-        "units": {
-            "type": "object",
-            "properties": {
-                "length": {
-                    "type": "string",
-                    "enum": [
-                        "angstrom",
-                        "bohr"
-                    ]
-                },
-                "angle": {
-                    "type": "string",
-                    "enum": [
-                        "degree",
-                        "radian"
-                    ]
-                }
-            }
-        },
-        "a": {
-            "description": "length of the first lattice vector",
-            "type": "number"
-        },
-        "b": {
-            "description": "length of the second lattice vector",
-            "type": "number"
-        },
-        "c": {
-            "description": "length of the third lattice vector",
-            "type": "number"
-        },
-        "alpha": {
-            "description": "angle between first and second lattice vector",
-            "type": "number"
-        },
-        "beta": {
-            "description": "angle between second and third lattice vector",
-            "type": "number"
-        },
-        "gamma": {
-            "description": "angle between first and third lattice vector",
-            "type": "number"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/magnetic_moments.json

@@ -1,60 +0,0 @@
-{
-    "$id": "properties-directory/structural/magnetic-moments",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "magnetic moments",
-    "description": "magnetization on each ion",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "magnetic_moments"
-            ]
-        },
-        "values": {
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic vectors schema",
-            "type": "array",
-            "description": "array of objects containing integer id each",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "value": {
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "vector schema",
-                        "oneOf": [
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 number elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "number"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            },
-                            {
-                                "$schema": "http://json-schema.org/draft-07/schema#",
-                                "title": "array of 3 boolean elements schema",
-                                "type": "array",
-                                "items": {
-                                    "type": "boolean"
-                                },
-                                "minItems": 3,
-                                "maxItems": 3
-                            }
-                        ]
-                    },
-                    "id": {
-                        "description": "integer id of this entry",
-                        "type": "integer"
-                    }
-                }
-            }
-        },
-        "units": {
-            "enum": [
-                "uB"
-            ]
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/molecular_pattern.json

@@ -1,111 +0,0 @@
-{
-    "$id": "properties-directory/structural/molecular-pattern",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "molecular pattern schema",
-    "type": "array",
-    "items": {
-        "anyOf": [
-            {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "functional group pattern schema",
-                "type": "object",
-                "properties": {
-                    "name": {
-                        "enum": [
-                            "functional_group"
-                        ]
-                    },
-                    "atoms": {
-                        "type": "array",
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
-                        "description": "array of objects containing integer id each",
-                        "items": {
-                            "type": "object",
-                            "properties": {
-                                "isConnector": {
-                                    "description": "whether atom connects to atoms outside of functional group.",
-                                    "type": "boolean"
-                                },
-                                "id": {
-                                    "description": "integer id of this entry",
-                                    "type": "integer"
-                                }
-                            }
-                        }
-                    },
-                    "SMARTS": {
-                        "description": "SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification",
-                        "type": "string"
-                    }
-                }
-            },
-            {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "ring pattern schema",
-                "type": "object",
-                "properties": {
-                    "name": {
-                        "enum": [
-                            "ring"
-                        ]
-                    },
-                    "atoms": {
-                        "type": "array",
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
-                        "description": "array of objects containing integer id each",
-                        "items": {
-                            "type": "object",
-                            "properties": {
-                                "isConnector": {
-                                    "description": "whether atom connects to atoms outside of functional group.",
-                                    "type": "boolean"
-                                },
-                                "id": {
-                                    "description": "integer id of this entry",
-                                    "type": "integer"
-                                }
-                            }
-                        }
-                    },
-                    "isAromatic": {
-                        "type": "boolean"
-                    }
-                }
-            },
-            {
-                "$schema": "http://json-schema.org/draft-07/schema#",
-                "title": "special bond pattern schema",
-                "type": "object",
-                "description": "Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane",
-                "properties": {
-                    "name": {
-                        "enum": [
-                            "special_bond"
-                        ]
-                    },
-                    "atoms": {
-                        "type": "array",
-                        "$schema": "http://json-schema.org/draft-07/schema#",
-                        "title": "atomic ids",
-                        "description": "array of objects containing integer id each",
-                        "items": {
-                            "type": "object",
-                            "properties": {
-                                "isConnector": {
-                                    "description": "whether atom connects to atoms outside of functional group.",
-                                    "type": "boolean"
-                                },
-                                "id": {
-                                    "description": "integer id of this entry",
-                                    "type": "integer"
-                                }
-                            }
-                        }
-                    }
-                }
-            }
-        ]
-    }
-}

package/dist/js/schema/properties_directory/structural/p_norm.json

@@ -1,24 +0,0 @@
-{
-    "$id": "properties-directory/structural/p-norm",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "p_norm",
-    "description": "https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm",
-    "type": "object",
-    "required": [
-        "value"
-    ],
-    "properties": {
-        "name": {
-            "enum": [
-                "p-norm"
-            ]
-        },
-        "degree": {
-            "type": "integer",
-            "description": "degree of the dimensionality of the norm"
-        },
-        "value": {
-            "type": "number"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/patterns/functional_group.json

@@ -1,36 +0,0 @@
-{
-    "$id": "properties-directory/structural/patterns/functional-group",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "functional group pattern schema",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "functional_group"
-            ]
-        },
-        "atoms": {
-            "type": "array",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
-            "description": "array of objects containing integer id each",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "isConnector": {
-                        "description": "whether atom connects to atoms outside of functional group.",
-                        "type": "boolean"
-                    },
-                    "id": {
-                        "description": "integer id of this entry",
-                        "type": "integer"
-                    }
-                }
-            }
-        },
-        "SMARTS": {
-            "description": "SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification",
-            "type": "string"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/patterns/ring.json

@@ -1,35 +0,0 @@
-{
-    "$id": "properties-directory/structural/patterns/ring",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "ring pattern schema",
-    "type": "object",
-    "properties": {
-        "name": {
-            "enum": [
-                "ring"
-            ]
-        },
-        "atoms": {
-            "type": "array",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
-            "description": "array of objects containing integer id each",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "isConnector": {
-                        "description": "whether atom connects to atoms outside of functional group.",
-                        "type": "boolean"
-                    },
-                    "id": {
-                        "description": "integer id of this entry",
-                        "type": "integer"
-                    }
-                }
-            }
-        },
-        "isAromatic": {
-            "type": "boolean"
-        }
-    }
-}

package/dist/js/schema/properties_directory/structural/patterns/special_bond.json

@@ -1,33 +0,0 @@
-{
-    "$id": "properties-directory/structural/patterns/special-bond",
-    "$schema": "http://json-schema.org/draft-07/schema#",
-    "title": "special bond pattern schema",
-    "type": "object",
-    "description": "Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane",
-    "properties": {
-        "name": {
-            "enum": [
-                "special_bond"
-            ]
-        },
-        "atoms": {
-            "type": "array",
-            "$schema": "http://json-schema.org/draft-07/schema#",
-            "title": "atomic ids",
-            "description": "array of objects containing integer id each",
-            "items": {
-                "type": "object",
-                "properties": {
-                    "isConnector": {
-                        "description": "whether atom connects to atoms outside of functional group.",
-                        "type": "boolean"
-                    },
-                    "id": {
-                        "description": "integer id of this entry",
-                        "type": "integer"
-                    }
-                }
-            }
-        }
-    }
-}