'Calculated Values' for Hydrogen Special Nodes contains incorrect information
- Dominant language
- C++
- Stars
- 406
- Forks
- 134
- Avg merge
- 2d 11h
- Merged PRs (30d)
- 24
Description
**Steps to Reproduce:**
1. Launch Ketcher.
2. Click the "Periodic table" button at the Atom Palettebar. Open the Extended tab.
3. Click the "H+" button in the 'Special Nodes' section click the OK button and click the canvas.
4.Execute /calculate endpoint with the following params:
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
properties: ["molecular-weight", "most-abundant-mass", "monoisotopic-mass", "gross", "mass-composition"]
struct: "{\n \"root\": {\n \"nodes\": [\n {\n \"$ref\": \"mol0\"\n }\n ]\n },\n \"mol0\": {\n \"type\": \"molecule\",\n \"atoms\": [\n {\n \"label\": \"H+\",\n \"location\": [\n 6.775,\n 5.45,\n 0\n ]\n }\n ]\n }\n}"
5. Clean canvas and repeat p.2-4 for
'D':
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
properties: ["molecular-weight", "most-abundant-mass", "monoisotopic-mass", "gross", "mass-composition"]
struct: "{\n \"root\": {\n \"nodes\": [\n {\n \"$ref\": \"mol0\"\n }\n ]\n },\n \"mol0\": {\n \"type\": \"molecule\",\n \"atoms\": [\n {\n \"label\": \"D\",\n \"location\": [\n 5.2,\n 6.050000000000001,\n 0\n ]\n }\n ]\n }\n}"
'T':
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
properties: ["molecular-weight", "most-abundant-mass", "monoisotopic-mass", "gross", "mass-composition"]
struct: "{\n \"root\": {\n \"nodes\": [\n {\n \"$ref\": \"mol0\"\n }\n ]\n },\n \"mol0\": {\n \"type\": \"molecule\",\n \"atoms\": [\n {\n \"label\": \"T\",\n \"location\": [\n 11.4,\n 9.65,\n 0\n ]\n }\n ]\n }\n}"
'R':
options: {smart-layout: true, ignore-stereochemistry-errors: true, mass-skip-error-on-pseudoatoms: false,…}
properties: ["molecular-weight", "most-abundant-mass", "monoisotopic-mass", "gross", "mass-composition"]
struct: "{\n \"root\": {\n \"nodes\": [\n {\n \"$ref\": \"mol0\"\n }\n ]\n },\n \"mol0\": {\n \"type\": \"molecule\",\n \"atoms\": [\n {\n \"label\": \"R\",\n \"location\": [\n 8.025,\n 7.95,\n 0\n ]\n }\n ]\n }\n}"
**Expected Result:**
'Calculated Values' modal window displays:
_For 'H+':_
Chemical Formula: H
Molecular Weight: 1.008
Exact Mass: 1.008
Elemental Analysis: H 100
_For 'D':_
Chemical Formula: H
Molecular Weight: 2.014
Exact Mass: 2.014
Elemental Analysis: H 100
_For 'T':_
Chemical Formula: H
Molecular Weight: 3.016
Exact Mass: 3.016
Elemental Analysis: H 100
_For 'R':_
The fields in the 'Calculated Values' window should be filled with 'error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites' text.
**Actual Result:**
_Response for H+{"gross":"","mass-composition":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","molecular-weight":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","monoisotopic-mass":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","most-abundant-mass":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites"}
_Response for D:_
{"gross":"H D","mass-composition":"H 100.00","molecular-weight":"3.0220418","monoisotopic-mass":"3.0219268","most-abundant-mass":"3.0219268"}
_Response for T:_
{"gross":"H T","mass-composition":"H 100.00","molecular-weight":"4.0239894","monoisotopic-mass":"4.0238744","most-abundant-mass":"4.0238744"}
_Response for R:_
{"gross":"","mass-composition":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","molecular-weight":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","monoisotopic-mass":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites","most-abundant-mass":"error: Cannot calculate mass for structure with pseudoatoms, template atoms or RSites"}
Contributor guide
No contributing guide indexed for this repository
Assessment
This issue has not been assessed yet.