r1z3rISGOD
commented
2 years ago This bug reproducible in reactions. It can be checked with followed data: options: aromatize-skip-superatoms: true gross-formula-add-isotopes: true gross-formula-add-rsites: true ignore-stereochemistry-errors: true mass-skip-error-on-pseudoatoms: false smart-layout: true properties: 0: "molecular-weight" 1: "most-abundant-mass" 2: "monoisotopic-mass" 3: "gross" 4: "mass-composition" selected: [0, 1, 2, 3, 4, 5] struct: bug-with-reactions.zip
Result in Remote: Chemical Formula: C5H11N Molecular Weight: 85.148 Exact Mass: 85.089 Elemental Analysis: C 70.5 H 13.0 N 16.4
Result in Standalone: Chemical Formula: C5H10N Molecular Weight: 84.140 Exact Mass: 84.081 Elemental Analysis: C 71.4 H 12.0 N 16.6
Steps to reproduce:
Execute POST: /v2/indigo/calculate with the following parameters:
options: { gross-formula-add-isotopes: true, gross-formula-add-rsites: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false, smart-layout: true } properties: { 0: "molecular-weight", 1: "most-abundant-mass", 2: "monoisotopic-mass", 3: "gross", 4: "mass-composition" } selected: [0, 1, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12] struct: struct.zip
Expected result: Calculated Values are similar in both modes.
Actual result: Remote: { "gross": "C2 H5; C10 H21", "mass-composition": "C 82.66 H 17.34; C 85.02 H 14.98", "molecular-weight": "29.0611007; 141.2737434", "monoisotopic-mass": "29.0391251; 141.1643254", "most-abundant-mass": "29.0391251; 141.1643254" } Standalone: { gross: "C12 H26" mass-composition: "C 84.61 H 15.39" molecular-weight: "170.3348441" monoisotopic-mass: "170.2034504" most-abundant-mass: "170.2034504" }