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Indigo accepts [#6] notation in SMILES mode. #1304

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AliaksandrDziarkach opened this issue Oct 5, 2023 · 0 comments · Fixed by #1363
Closed

Indigo accepts [#6] notation in SMILES mode. #1304

AliaksandrDziarkach opened this issue Oct 5, 2023 · 0 comments · Fixed by #1363
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@AliaksandrDziarkach
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AliaksandrDziarkach commented Oct 5, 2023

Steps to reproduce

Call convert function for the following SMARTS

[#6]-C

Actual result
Indigo load it as both #6 carbons
original_format=chemical/x-daylight-smiles

Expected result
second carbon should be aliphatic
image
original_format should be smarts

Technical details

Try to load SMARTS in SMILES mode using next code

#!/bin/env python3
import os
import sys

sys.path.append(
    os.path.normpath(
        os.path.join(os.path.abspath(__file__), "..", "..", "..", "common")
    )
)
from env_indigo import *

indigo = Indigo()

indigo.loadQueryMolecule("[#6][#7][#8]")

Got no error which is wrong - [#6] - SMARTS specific notation.

@AliaksandrDziarkach AliaksandrDziarkach added this to Product Backlog in Indigo via automation Oct 5, 2023
@AliaksandrDziarkach AliaksandrDziarkach self-assigned this Oct 5, 2023
@AliaksandrDziarkach AliaksandrDziarkach moved this from Product Backlog to In progress in Indigo Oct 5, 2023
Indigo automation moved this from In progress to Done Oct 23, 2023
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