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Merge pull request #21 from C-Accel-CRIPT/feat/pppdb
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feat(typescript): add PPPDB ingestion script
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@bearmit
bearmit authored Aug 7, 2023
2 parents 9054fdc + ee49c6e commit 9086851
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20 changes: 8 additions & 12 deletions scripts/typescript/src/afrl/afrl-csv-to-json.ts
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Expand Up @@ -294,25 +294,25 @@ export class AFRLtoJSON {
if (conc_vol_fraction && !isNaN(conc_vol_fraction)) {
const property: IProperty = {
key: "conc_vol_fraction",
value: String(conc_vol_fraction), // FIXME: backend does not accept numbers,
// "components_relative" does not exist on new API, using "component" instead.
value: conc_vol_fraction,
component: [polymer],
citation,
node: ['Property'],
type: 'value', // FIXME: is this correct from a chemist point of view?
unit: null,
};
mixture.property.push(property);
}

if (conc_mass_fraction && !isNaN(conc_mass_fraction)) {
const property: IProperty = {
key: "conc_mass_fraction",
value: String(conc_mass_fraction), // FIXME: backend does not accept numbers
// "components_relative" does not exist on new API, using "component" instead.
value: conc_mass_fraction,
component: [polymer],
citation,
node: ['Property'],
type: 'value', // FIXME: is this correct from a chemist point of view?
unit: null,
}
mixture.property.push(property);
}
Expand All @@ -321,8 +321,7 @@ export class AFRLtoJSON {

const temp_cloud_property = {
key: "temp_cloud",
value: String(temp_cloud), // FIXME: backend does not accept numbers
// "components_relative" does not exist on new API, using "component" instead.
value: temp_cloud,
component: [polymer],
citation,
node: ['Property'],
Expand All @@ -343,15 +342,12 @@ export class AFRLtoJSON {


if (one_phase_direction) {

// FIXME: uncomment once backend accepts custom vocab (starts with a "+")
/*
temp_cloud_property.condition.push({
node: ['Condition'],
key: "+one_phase_direction", // Not sure this will work, needs custom vocabulary (starts with a "+").
key: "+one_phase_direction",
type: 'value',
value: one_phase_direction,
model_version: MODEL_VERSION,
} as ICondition);*/
} as ICondition);

this.record_error(`one_phase_direction cannot be stored in CRIPT, +one_phase_direction vocab is not allowed.`)
}
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3 changes: 3 additions & 0 deletions scripts/typescript/src/pppdb/README.md
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# PPPDB XLSX to JSON

This script is able to convert an xlsx file to CRIPT JSON.
69 changes: 69 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/AF1600.mol
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AF1600.mol
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34 changes: 34 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/EX.mol
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35 changes: 35 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/Poly(butylmethacrylate).mol
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36 changes: 36 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/Poly(chloromethylstyrene) .mol
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Poly(chloromethylstyrene) .mol
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39 changes: 39 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/Poly(n-hexylmethacrylate).mol
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Poly(n-hexyl_methacrylate).mol
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37 changes: 37 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/Poly(n-pentylmethacrylate).mol
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38 changes: 38 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/chitosan.mol
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27 changes: 27 additions & 0 deletions scripts/typescript/src/pppdb/data/molfiles/d-polyethylene.mol
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