epam / epam/Indigo

Queries: Add support for hetero atom neighbors count

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Dominant language
C++
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406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

Support for hetero atom neighbors count should be added for tautomer rules.

SMART should support next atom attributes:
> z - An atom attribute indicating a required number of hetero atom neighbors. If no numeric modifier is supplied, one or more hetero neighbors are required.
Z - An atom attribute indicating a required number of aliphatic hetero atom neighbors. If no numeric modifier is supplied, one or more hetero neighbors are required.

QueryMolecule class should be updated to store and verify this attributes.

Contributor guide

No contributing guide indexed for this repository

Research direction

Start by locating the QueryMolecule class and the tautomer-rule query handling mentioned in the issue. Trace how SMART atom attributes are parsed, stored, and verified, then inspect nearby tests if available. Done means supporting z and Z with optional numeric modifiers for hetero-atom neighbor counts.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp
Domain
backend
Issue type
Feature
Difficulty
4/5
Estimated time
3-5 days
Activity status
Quiet
Clarity
Mostly clear
Newbie friendliness
52/100

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