Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Error message from indigo when trying open SMART format file with any Atom Generic and Pol #478

Closed
AleksandraIvleva opened this issue Sep 6, 2021 · 0 comments
Assignees
Labels
Milestone

Comments

@AleksandraIvleva
Copy link

Steps to Reproduce

  1. 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"

  2. 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:

{
  "format": "chemical/x-daylight-smarts", 
  "struct": "[#6]-[!#1]-[#6]-[]-[#6]-[#6] |$;;;Pol;;$|"
}
  1. Execute /v2/indigo/layout with parameters (struct from Step2):
{
  "struct": "[#6]-[!#1]-[#6]-[]-[#6]-[#6] |$;;;Pol;;$|",
  "output_format": "chemical/x-mdl-molfile",
  "options": {
    "smart-layout": true,
    "ignore-stereochemistry-errors": true,
    "mass-skip-error-on-pseudoatoms": false,
    "gross-formula-add-rsites": true
  }
}

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

@even1024 even1024 self-assigned this Sep 7, 2021
@even1024 even1024 added this to the indigo-1.6 milestone Sep 7, 2021
mkviatkovskii pushed a commit that referenced this issue Jan 26, 2022
* smarts fixes

* test fix

* save mol as smarts

* save mol as smarts

* json saver M fix

* smarts fix

* smiles loader fix

* smarts test fixed

* smiles pol fix

* name2structure segfault fix

* name2structure fix
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

4 participants