From 3c5c457b3630101e72b46303875874166bd33af0 Mon Sep 17 00:00:00 2001 From: Evgenii Frolov Date: Thu, 20 Oct 2022 12:50:51 +0300 Subject: [PATCH] Ketcher creates invalid molfiles with "NaN" - fixed nan bug. flags convert was fixed in structconv - fixed ctabv2000 header. replaced spaces with `0` --- packages/ketcher-core/src/domain/serializers/mol/molfile.ts | 5 ++++- .../ketcher-react/src/script/ui/data/convert/structconv.js | 4 ++-- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/packages/ketcher-core/src/domain/serializers/mol/molfile.ts b/packages/ketcher-core/src/domain/serializers/mol/molfile.ts index 7f0e00c927..4a71f774be 100644 --- a/packages/ketcher-core/src/domain/serializers/mol/molfile.ts +++ b/packages/ketcher-core/src/domain/serializers/mol/molfile.ts @@ -260,7 +260,10 @@ export class Molfile { ) this.writePaddedNumber(isAbsFlag ? 1 : 0, 3) this.writePaddedNumber(0, 3) - this.writeWhiteSpace(12) + this.writePaddedNumber(0, 3) + this.writePaddedNumber(0, 3) + this.writePaddedNumber(0, 3) + this.writePaddedNumber(0, 3) this.writePaddedNumber(999, 3) this.writeCR(' V2000') } diff --git a/packages/ketcher-react/src/script/ui/data/convert/structconv.js b/packages/ketcher-react/src/script/ui/data/convert/structconv.js index cb0369693b..3a4b6670bb 100644 --- a/packages/ketcher-react/src/script/ui/data/convert/structconv.js +++ b/packages/ketcher-react/src/script/ui/data/convert/structconv.js @@ -97,8 +97,8 @@ function toAtom(atom) { const conv = Object.assign({}, atom, { label: capitalize(atom.label), alias: atom.alias || null, - exactChangeFlag: +atom.exactChangeFlag, - unsaturatedAtom: +atom.unsaturatedAtom + exactChangeFlag: +(atom.exactChangeFlag ?? false), + unsaturatedAtom: +(atom.unsaturatedAtom ?? false) }) if (charge !== undefined) conv.charge = charge return conv