fix: ensure unicity

cheminfo · Dec 27, 2023 · 5f0bdf7 · 5f0bdf7
1 parent 3f97479
commit 5f0bdf7
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diff --git a/docker/src/index.js b/docker/src/index.js
@@ -45,6 +45,7 @@ v1(fastify);
 await fastify.ready();
 fastify.swagger();
 
+console.log('http://localhost:30822')
 fastify.listen({ port: 30822, host: '0.0.0.0' }, (err) => {
   if (err) {
     fastify.log.error(err);

diff --git a/docker/src/v1/generate.js b/docker/src/v1/generate.js
@@ -108,13 +108,20 @@ function enhancedSmiles(smiles, params, info) {
   if (smiles.length > limit) {
     smiles.sort(() => Math.random() - 0.5);
   }
+  // apparently this library can return twice the same molecule we check ourself
+  const uniqueSmiles = {};
+  const uniqueIDCodes = {}
   for (const line of smiles.slice(0, limit)) {
+    if (uniqueSmiles[line]) continue;
+    uniqueSmiles[line] = true;
     const entry = {};
     entry.smiles = line;
     if (idCode) {
       const molecule = Molecule.fromSmiles(line);
       molecule.stripStereoInformation();
       entry.idCode = molecule.getIDCode();
+      if (uniqueIDCodes[entry.idCode]) continue;
+      uniqueIDCodes[entry.idCode] = true;
     }
     results.result.push(entry);
   }