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fix: updated volume ratio calculation of purification solvents on save (
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#1833)
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@mehreenmansur
mehreenmansur authored Mar 27, 2024
1 parent adc0eaa commit 7dd501f
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Showing 4 changed files with 58 additions and 51 deletions.
2 changes: 1 addition & 1 deletion app/packs/src/apps/mydb/elements/details/reactions/schemeTab/Material.js
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Original file line number Diff line number Diff line change
Expand Up @@ -678,7 +678,7 @@ class Material extends Component {
type="text"
bsClass="bs-form--compact form-control"
bsSize="small"
value={solvConcentration(material, props.reaction.solventVolume)}
value={solvConcentration(material, props.reaction.purificationSolventVolume)}
disabled
/>
</td>
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8 changes: 4 additions & 4 deletions app/packs/src/components/staticDropdownOptions/options.js
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Original file line number Diff line number Diff line change
Expand Up @@ -47,7 +47,7 @@ export const solventOptions = [{
label: 'Methanol',
value: 'Methanol'
}, {
label: 'Methylene chloride (DCM)',
label: 'Methylene chloride',
value: 'Methylene chloride'
}, {
label: 'Methyl tert-butyl ether (MTBE)',
Expand Down Expand Up @@ -214,9 +214,9 @@ export const defaultMultiSolventsSmilesOptions = [{
density: 0.79
}
}, {
label: 'Methylene chloride (DCM)',
label: 'Methylene chloride',
value: {
external_label: 'DCM',
external_label: 'Methylene chloride',
smiles: 'ClCCl',
density: 1.33
}
Expand Down Expand Up @@ -609,7 +609,7 @@ export const temperatureOptions = [
{ value: '°F', label: '°F' },
{ value: 'K', label: 'K' }
];

export const durationOptions = [
{ value: 'Hour(s)', label: 'Hour(s)' },
{ value: 'Minute(s)', label: 'Minute(s)' },
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7 changes: 7 additions & 0 deletions app/packs/src/models/Reaction.js
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Original file line number Diff line number Diff line change
Expand Up @@ -871,6 +871,13 @@ export default class Reaction extends Element {
return totalVolume;
}

get purificationSolventVolume() {
let purificationSolventVolume = 0.0;
const materials = [...this.purification_solvents];
materials.map(m => purificationSolventVolume += m.amount_l);
return purificationSolventVolume;
}

get solventVolume() {
let solventVolume = 0.0;
const materials = [...this.solvents];
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92 changes: 46 additions & 46 deletions lib/chemotion/sample_const.rb
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Original file line number Diff line number Diff line change
Expand Up @@ -12,265 +12,265 @@ def self.solvents_smiles_options
value: { external_label: 'Acetone',
smiles: 'CC(C)=O',
density: 0.79 }
},
},
{
label: 'Acetonitrile',
value: { external_label: 'Acetonitrile',
smiles: 'CC#N',
density: 0.78 }
},
},
{
label: 'Argon',
value: { external_label: 'Ar',
smiles: '[Ar]',
density: 0.001633 }
},
},
{
label: 'Benzol',
value: { external_label: 'Benzene',
smiles: 'C1=CC=CC=C1',
density: 0.88 }
},
},
{
label: 'Benzene',
value: { external_label: 'Benzene',
smiles: 'C1=CC=CC=C1',
density: 0.88 }
},
},
{
label: 'n-Butanol',
value: { external_label: 'n-Butanol',
smiles: 'CCCCO',
density: 0.81 }
},
},
{
label: 'Carbon tetrachloride (CCl4)',
value: { external_label: 'CCl4',
smiles: 'ClC(Cl)(Cl)Cl',
density: 1.594 }
},
},
{
label: 'Chloroform',
value: { external_label: 'Chloroform',
smiles: 'ClC(Cl)Cl',
density: 1.48 }
},
},
{
label: 'Cyclohexane',
value: { external_label: 'Cyclohexane',
smiles: 'C1CCCCC1',
density: 0.78 }
},
},
{
label: 'Diethyl ether',
value: { external_label: 'Diethyl ether',
smiles: 'CCOCC',
density: 0.71 }
},
},
{
label: 'Dimethyl sulfoxide (DMSO)',
value: { external_label: 'DMSO',
smiles: 'CS(C)=O',
density: 1.10 }
},
},
{
label: 'Dimethylformamide (DMF)',
value: { external_label: 'DMF',
smiles: 'CN(C)C=O',
density: 0.95 }
},
},
{
label: '1,4-Dioxane',
value: { external_label: '1,4-Dioxane',
smiles: 'C1COCCO1',
density: 1.03 }
},
},
{
label: 'Ethanol',
value: { external_label: 'Ethanol',
smiles: 'OCC',
density: 0.789 }
},
},
{
label: 'Ethyl acetate',
value: { external_label: 'Ethyl acetate',
smiles: 'CC(OCC)=O',
density: 0.894 }
},
},
{
label: 'Isopropanol',
value: { external_label: 'Isopropanol',
smiles: 'CC(O)C',
density: 0.78 }
},
},
{
label: 'Methanol',
value: { external_label: 'Methanol',
smiles: 'CO',
density: 0.79 }
},
},
{
label: 'Methylene chloride (DCM)',
value: { external_label: 'DCM',
label: 'Methylene chloride',
value: { external_label: 'Methylene chloride',
smiles: 'ClCCl',
density: 1.33 }
},
},
{
label: 'Methyl tert-butyl ether (MTBE)',
value: { external_label: 'MTBE',
smiles: 'O(C(C)(C)C)C',
density: 0.74 }
},
},
{
label: 'N2',
value: { external_label: 'N2',
smiles: 'N#N',
density: 0.00125 }
},
},
{
label: 'n-Hexane',
value: { external_label: 'n-Hexane',
smiles: 'CCCCCC',
density: 0.66 }
},
},
{
label: 'N-Methyl-2-pyrrolidone (NMP)',
value: { external_label: 'NMP',
smiles: 'O=C1CCCN1C',
density: 1.03 }
},
},
{
label: 'Pentane',
value: { external_label: 'Pentane',
smiles: 'CCCCC',
density: 0.63 }
},
},
{
label: 'Pyridine',
value: { external_label: 'Pyridine',
smiles: 'C1=CC=NC=C1',
density: 0.98 }
},
},
{
label: 'Tetrahydrofuran (THF)',
value: { external_label: 'THF',
smiles: 'C1CCCO1',
density: 0.889 }
},
},
{
label: 'Toluene',
value: { external_label: 'Toluene',
smiles: 'CC1=CC=CC=C1',
density: 0.87 }
},
},
{
label: 'Water',
value: { external_label: 'Water',
smiles: '[H]O[H]',
density: 1.00 }
},
},
{
label: 'CDCl3',
value: { external_label: 'CDCl3',
smiles: '[2H]C(Cl)(Cl)Cl',
density: 1.500 }
},
},
{
label: 'MeOD-d4',
value: { external_label: 'MeOD-d4',
smiles: '[2H]OC([2H])([2H])[2H]',
density: 0.888 }
},
},
{
label: 'C6D6',
value: { external_label: 'C6D6',
smiles: '[2H]c1c([2H])c([2H])c([2H])c([2H])c1[2H]',
density: 0.950 }
},
},
{
label: 'D2O',
value: { external_label: 'D2O',
smiles: '[2H]O[2H]',
density: 1.107 }
},
},
{
label: 'Cyclopentane',
value: { external_label: 'Cyclopentane',
smiles: 'C1CCCC1',
density: 0.74 }
},
},
{
label: 'Nitromethane',
value: { external_label: 'Nitromethane',
smiles: 'C[N+]([O-])=O',
density: 1.14 }
},
},
{
label: 'Formic acid',
value: { external_label: 'Formic acid',
smiles: 'O=CO',
density: 1.22 }
},
},
{
label: 'n-octanol',
value: { external_label: 'n-octanol',
smiles: 'CCCCCCCCO',
density: 0.817 }
},
},
{
label: 'n-propanol',
value: { external_label: 'n-propanol',
smiles: 'CCCO ',
density: 0.8 }
},
},
{
label: 'Dimethylacetamide',
value: { external_label: 'Dimethylacetamide',
smiles: 'CC(N(C)C)=O',
density: 0.94 }
},
},
{
label: '1,2-xylene',
value: { external_label: '1,2-xylene',
smiles: 'CC1=CC=CC=C1C',
density: 0.8755 }
},
},
{
label: '1,3-xylene',
value: { external_label: '1,3-xylene',
smiles: 'CC1=CC=CC(C)=C1',
density: 0.8598 }
},
},
{
label: '1,4-xylene',
value: { external_label: '1,4-xylene',
smiles: 'CC1=CC=C(C)C=C1',
density: 0.8565 }
},
},
{
label: 'Sulfolane',
value: { external_label: 'Sulfolane',
smiles: 'O=S1(CCCC1)=O',
density: 1.261 }
},
},
{
label: '2-methoxy ethanol',
value: { external_label: '2-methoxy ethanol',
smiles: 'OCCOC',
density: 0.97 }
},
},
{
label: 'Carbon tribromide',
value: { external_label: 'Carbon tribromide',
smiles: 'BrC(Br)([H])Br',
density: 2.89 }
},
},
{
label: 'Cyclopentylmethylether',
value: { external_label: 'Cyclopentylmethylether',
smiles: 'COC1CCCC1',
density: 0.86 }
},
},
{
label: '1,2-Dichloroethane',
value: { external_label: '1,2-Dichloroethane',
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