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Actual result: "error": "IndigoException: molecule auto loader: SMILES loader: empty atom?"
Expected result: If such structure is not supported we should show error message during Step2 call /convert (as in Step1), otherwise - calling /layout should not return error.
Steps to Reproduce
Execute /v2/indigo/convert with the following parameters (Pol in structure):
{
"struct": "\n Ketcher 9 62112292D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 999 V2000\n 4.7250 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2250 -6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2250 -6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7250 -7.8071 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7250 -7.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 -8.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\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,
"gross-formula-add-isotopes": true
}
}
Error message. Response:
"IndigoException: SMILES saver: SMARTS format availble for query only"
Execute /v2/indigo/convert with the following parameters (the same structure as in Step1 + A):
{
"struct": "\n Ketcher 9 62112302D 1 1.00000 0.00000 0\n\n 6 5 0 0 0 0 999 V2000\n 4.7250 -6.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 5.2250 -6.9410 0.0000 A 0 0 0 0 0 0 0 0 0 0 0 0\n 6.2250 -6.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 6.7250 -7.8071 0.0000 Pol 0 0 0 0 0 0 0 0 0 0 0 0\n 7.7250 -7.8071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 8.2250 -8.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1 2 1 0 0 0\n 2 3 1 0 0 0\n 3 4 1 0 0 0\n 4 5 1 0 0 0\n 5 6 1 0 0 0\nM END\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,
"gross-formula-add-isotopes": true
}
}
No error message. Response:
Actual result: "error": "IndigoException: molecule auto loader: SMILES loader: empty atom?"
Expected result: If such structure is not supported we should show error message during Step2 call /convert (as in Step1), otherwise - calling /layout should not return error.
This issue can potentially be related: #463
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