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ref(cache): use Map instead of object to store JSMol cache #43

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ref(cache): use Map instead of object to store JSMol cache #43

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2 changes: 1 addition & 1 deletion src/worker/types.ts
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,6 @@ import { JSMol } from '@rdkit/rdkit';

export interface RDKitWorkerGlobals {
jsMolCacheEnabled: boolean;
jsMolCache: Record<string, JSMol> | null;
jsMolCache: Map<string, JSMol> | null;
maxJsMolsCached: number;
}
12 changes: 5 additions & 7 deletions src/worker/utils/caching.ts
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Expand Up @@ -29,31 +29,29 @@ export const storeJSMolInCache = (smiles: string, mol: JSMol) => {
const nbCachedMolecules = Object.keys(globalThis.rdkitWorkerGlobals.jsMolCache).length;
if (nbCachedMolecules > globalThis.rdkitWorkerGlobals.maxJsMolsCached) {
cleanJSMolCache();
globalThis.rdkitWorkerGlobals.jsMolCache = { [smiles]: mol };
return;
}
try {
globalThis.rdkitWorkerGlobals.jsMolCache[smiles] = mol;
globalThis.rdkitWorkerGlobals.jsMolCache.set(smiles, mol);
} catch (e) {
console.error(e);
cleanJSMolCache();
globalThis.rdkitWorkerGlobals.jsMolCache = { [smiles]: mol };
globalThis.rdkitWorkerGlobals.jsMolCache.set(smiles, mol);
}
};

export const getJSMolFromCache = (smiles: string) => {
if (!globalThis.rdkitWorkerGlobals.jsMolCacheEnabled || !globalThis.rdkitWorkerGlobals.jsMolCache) {
return null;
}
return globalThis.rdkitWorkerGlobals.jsMolCache[smiles];
return globalThis.rdkitWorkerGlobals.jsMolCache.get(smiles);
};

export const cleanJSMolCache = () => {
if (!globalThis.rdkitWorkerGlobals?.jsMolCache) return;
for (const [smiles, mol] of Object.entries(globalThis.rdkitWorkerGlobals.jsMolCache)) {
for (const [smiles, mol] of globalThis.rdkitWorkerGlobals.jsMolCache.entries()) {
try {
mol.delete();
delete globalThis.rdkitWorkerGlobals.jsMolCache[smiles];
globalThis.rdkitWorkerGlobals.jsMolCache.delete(smiles);
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  • TODO: use Map.clear at the end of the loop, instead of n calls to delete

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@atfera atfera Apr 3, 2023 •
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I thought about something like this:

class MolCache extends Map {
  set(smiles) {
    this.set(smiles, rdkit.get_mol(smiles))
  }
  
  delete(k) {
    this.get(k).delete() // delete rdkit mol
    this.delete(k)
  }
  clear() {
    this.forEach((v, k) => {
      v.delete();
      this.delete(k); 
    )}
  }
}

// MolCache
cache.set('C')
cache.clear() //

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looks good, I'll do that

} catch {
// multiple cleanJSMolCache could be called in the same time, => avoid calling delete on the same mol
}
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2 changes: 1 addition & 1 deletion src/worker/utils/initRDKit.ts
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Expand Up @@ -43,7 +43,7 @@ const initWorkerCache = (cache: RDKitProviderCacheOptions) => {
if (enableJsMolCaching) {
globalThis.rdkitWorkerGlobals = {
jsMolCacheEnabled: !!enableJsMolCaching,
jsMolCache: enableJsMolCaching ? {} : null,
jsMolCache: enableJsMolCaching ? new Map() : null,
maxJsMolsCached: maxJsMolsCached ?? MAX_CACHED_JSMOLS,
};
}
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