fix: data type and column name

cheminfo · Mar 20, 2023 · 44fc325 · 44fc325
1 parent 748fe75
commit 44fc325
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Showing 5 changed files with 9 additions and 8 deletions.
diff --git a/docker/src/MoleculeInfo.ts b/docker/src/MoleculeInfo.ts
@@ -16,5 +16,5 @@ export type MoleculeInfo = {
   rotatableBondCount: number;
   polarSurfaceArea: number;
   unsaturation: number;
-  atom: string;
+  atoms: string;
 };
diff --git a/docker/src/calculate/calculateMoleculeInfo.ts b/docker/src/calculate/calculateMoleculeInfo.ts
@@ -21,7 +21,7 @@ export default function calculateMoleculeInfo(
 
   const mfInfo = new MF(mf).getInfo();
   info.unsaturation = mfInfo.unsaturation;
-  info.atom = mfInfo.atoms;
+  info.atoms = mfInfo.atoms;
   info.mf = mfInfo.mf;
   info.mw = mfInfo.mass;
   info.em = mfInfo.monoisotopicMass;

diff --git a/docker/src/db/getDB.ts b/docker/src/db/getDB.ts
@@ -29,7 +29,7 @@ CREATE TABLE IF NOT EXISTS molecules (
   logS data_type REAL,
   nbFragments data_type INT,
   unsaturation data_type INT,
-  atom data_type OBJECT,
+  atoms data_type TEXT,
   logP data_type REAL,
   acceptorCount data_type INT,
   donorCount data_type INT,

diff --git a/docker/src/db/insertInfo.ts b/docker/src/db/insertInfo.ts
@@ -7,7 +7,7 @@ let stmt: Statement;
 export function insertInfo(info: InternalMoleculeInfo, db: Database) {
   if (!stmt) {
     stmt = db.prepare(
-      'INSERT INTO molecules VALUES (@idCode, @mf, @em, @mw, @charge, @noStereoID, @noStereoTautomerID, @logS, @logP, @acceptorCount, @donorCount, @rotatableBondCount, @stereoCenterCount, @polarSurfaceArea, @ssIndex, @nbFragments , @unsaturation, @atom)',
+      'INSERT INTO molecules VALUES (@idCode, @mf, @em, @mw, @charge, @noStereoID, @noStereoTautomerID, @logS, @logP, @acceptorCount, @donorCount, @rotatableBondCount, @stereoCenterCount, @polarSurfaceArea, @ssIndex, @nbFragments , @unsaturation, @atoms)',
     );
   }
   try {

diff --git a/docker/src/db/insertMolecule.ts b/docker/src/db/insertMolecule.ts
@@ -1,8 +1,6 @@
 import { Database, Statement } from 'better-sqlite3';
-
 import { InternalMoleculeInfo } from '../InternalMoleculeInfo';
 import calculateMoleculeInfoFromIDCodePromise from '../calculate/calculateMoleculeInfoFromIDCodePromise';
-
 let stmt: Statement;
 
 export async function insertMolecule(
@@ -11,12 +9,15 @@ export async function insertMolecule(
 ): Promise<InternalMoleculeInfo> {
   if (!stmt) {
     stmt = db.prepare(
-      'INSERT INTO molecules VALUES (@idCode, @mf, @em, @mw, @charge, @noStereoID, @noStereoTautomerID, @logS, @logP, @acceptorCount, @donorCount, @rotatableBondCount, @stereoCenterCount, @polarSurfaceArea, @ssIndex, @nbFragments, @unsaturation, @atom)',
+      'INSERT INTO molecules VALUES (@idCode, @mf, @em, @mw, @charge, @noStereoID, @noStereoTautomerID, @logS, @logP, @acceptorCount, @donorCount, @rotatableBondCount, @stereoCenterCount, @polarSurfaceArea, @ssIndex, @nbFragments, @unsaturation, @atoms)',
     );
   }
-
   const { promise } = await calculateMoleculeInfoFromIDCodePromise(molecule);
   const info = await promise;
+  // convert Uint8Array(64) to number[] to be able to store it in sqlite
+  info.ssIndex = Buffer.from(info.ssIndex);
+  info.atoms = JSON.stringify(info.atoms);
+
   stmt.run(info);
   return info;
 }