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Steps to Reproduce
Expected behavior Aromacity should be added to the SMARTS representation by 'a or lowercase' and 'A or uppercase'
Actual behavior SMARTS is created in the incorrect way: #6(-[c])-[#6] or #6(-[C])-[#6] Payload:
{ "struct": "{\n \"root\": {\n \"nodes\": [\n {\n \"$ref\": \"mol0\"\n }\n ]\n },\n \"mol0\": {\n \"type\": \"molecule\",\n \"atoms\": [\n {\n \"label\": \"C\",\n \"location\": [\n 11.47815796013802,\n -5.702705231625483,\n 0\n ]\n },\n {\n \"label\": \"C\",\n \"location\": [\n 12.344183363922458,\n -5.202705231625483,\n 0\n ]\n },\n {\n \"label\": \"C\",\n \"location\": [\n 10.61213255635358,\n -5.202705231625483,\n 0\n ],\n \"queryProperties\": {\n \"aromaticity\": \"aliphatic\"\n }\n },\n {\n \"label\": \"C\",\n \"location\": [\n 11.47815796013802,\n -6.702705231625483,\n 0\n ]\n }\n ],\n \"bonds\": [\n {\n \"type\": 1,\n \"atoms\": [\n 0,\n 1\n ]\n },\n {\n \"type\": 1,\n \"atoms\": [\n 0,\n 2\n ]\n },\n {\n \"type\": 1,\n \"atoms\": [\n 0,\n 3\n ]\n }\n ],\n \"stereoFlagPosition\": {\n \"x\": 12.344183363922458,\n \"y\": 4.202705231625483,\n \"z\": 0\n }\n }\n}", "output_format": "chemical/x-daylight-smarts", "options": { "smart-layout": true, "ignore-stereochemistry-errors": true, "mass-skip-error-on-pseudoatoms": false, "gross-formula-add-rsites": true, "aromatize-skip-superatoms": true, "dearomatize-on-load": false, "ignore-no-chiral-flag": false, "gross-formula-add-isotopes": true } }
Response:
{ "format": "chemical/x-daylight-smarts", "original_format": "unknown", "struct": "[#6](-[#6])(-[C])-[#6]" }
Attachments
Indigo/Bingo version Version 1.15.0-dev.1.0-g5ee0dbc7d-x86_64-linux-gnu-11.2.1
The text was updated successfully, but these errors were encountered:
'A or uppercase' means "[#6;A]" or "C" So works as designed
Sorry, something went wrong.
AliaksandrDziarkach
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Steps to Reproduce
Expected behavior
Aromacity should be added to the SMARTS representation by 'a or lowercase' and 'A or uppercase'
Actual behavior
SMARTS is created in the incorrect way: #6(-[c])-[#6] or #6(-[C])-[#6]
Payload:
Response:
Attachments
Indigo/Bingo version
Version 1.15.0-dev.1.0-g5ee0dbc7d-x86_64-linux-gnu-11.2.1
The text was updated successfully, but these errors were encountered: