File size: 4,317 Bytes
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<span v-if="countsTableData !== null" >
<Table :tableData="lipinskiTableData" caption="Lipinski Properties" downloadFilenameBase="lipinski-properties" />
<Table :tableData="otherTableData" caption="Other Properties" downloadFilenameBase="other-properties" />
<Table :tableData="countsTableData" caption="Counts" downloadFilenameBase="counts" />
</span>
</template>
<script lang="ts">
import {
calcMolProps,
ICalcMolProps,
} from "@/Plugins/Optional/MolProps/CalcMolProps";
import { TreeNode } from "@/TreeNodes/TreeNode/TreeNode";
import { Options, Vue } from "vue-class-component";
import { Prop, Watch } from "vue-property-decorator";
import Table from "./Table/Table.vue";
import { ITableData } from "./Table/Types";
const alreadyCalculatedLipinski: {[key: string]: any} = {}
const alreadyCalculatedCounts: {[key: string]: any} = {}
const alreadyCalculatedOther: {[key: string]: any} = {}
/**
* MolProps component
*/
@Options({
components: {
Table,
},
})
export default class MolProps extends Vue {
@Prop({ default: "" }) smiles!: string;
@Prop({ default: undefined }) treeNode!: TreeNode | undefined;
lipinskiTableData: ITableData | null = null; // = { headers: [], rows: [] };
countsTableData: ITableData | null = null; // = { headers: [], rows: [] };
otherTableData: ITableData | null = null; // = { headers: [], rows: [] };
props = "";
/**
* Watch for changes in the smiles prop. Update the properties when the SMILES
* string changes.
*/
@Watch("smiles")
onSmiles() {
// Don't calculate twice! If it has lipinskiTitle, assume it also has
// countsTitle and otherTitle.
// if (this.treeNode?.data && this.treeNode.data[lipinskiTitle]) {
// // console.log("Already calculated.");
// return;
// }
if (alreadyCalculatedLipinski[this.smiles]) {
this.lipinskiTableData = this.convertDescriptorsToTableData(
alreadyCalculatedLipinski[this.smiles]
);
this.countsTableData = this.convertDescriptorsToTableData(
alreadyCalculatedCounts[this.smiles]
);
this.otherTableData = this.convertDescriptorsToTableData(
alreadyCalculatedOther[this.smiles]
);
// console.log("Already calculated.");
return;
}
calcMolProps([this.smiles], [this.treeNode])
.then((resps: ICalcMolProps[]) => {
// Only one molecule.
const resp = resps[0];
this.lipinskiTableData = this.convertDescriptorsToTableData(
resp.lipinski
);
alreadyCalculatedLipinski[this.smiles] = resp.lipinski;
this.countsTableData = this.convertDescriptorsToTableData(
resp.counts
);
alreadyCalculatedCounts[this.smiles] = resp.counts;
this.otherTableData = this.convertDescriptorsToTableData(
resp.other
);
alreadyCalculatedOther[this.smiles] = resp.other;
return;
})
.catch((err: Error) => {
throw err;
});
}
/**
* Given a list of descriptors, convert to an ITableData object.
*
* @param {any[][]} descriptors List of descriptors
* @returns {ITableData | null} Table data
*/
convertDescriptorsToTableData(
descriptors: [string, number, string][]
): ITableData | null {
if (!descriptors.map) {
return null;
}
if (descriptors.length === 0) {
return null;
}
const headers = descriptors.map((d: any[]) => {
return { text: d[0], note: d[2] };
});
const row: { [key: string]: any } = {};
for (let descriptor of descriptors) {
row[descriptor[0] as string] = descriptor[1];
}
return { headers: headers, rows: [row] };
}
/**
* mounted function
*/
mounted() {
this.onSmiles();
}
}
</script>
<!-- Add "scoped" attribute to limit CSS to this component only -->
<style scoped lang="scss"></style>
|