epam / epam/Indigo

Calculated Values are different in remote and standalone modes

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#452 1 comment 0 reactions 1 assignee Claimed by @mkviatkovskii View on GitHub
Priority: Low
Dominant language
C++
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Description

**Steps to reproduce:**

1. 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](https://github.com/epam/Indigo/files/6847802/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"
}

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