epam / epam/Indigo

Atoms are mapped incorrectly after using Auto-Mapping Tool

Open
#286 0 comments 0 reactions 0 assignees View on GitHub
Dominant language
C++
Stars
406
Forks
134
Avg merge
2d 11h
Merged PRs (30d)
24

Description

**Steps to reproduce:**

### Scenario#1

1. Open the attached file "3.rxn". [3.zip](https://github.com/epam/Indigo/files/5753846/3.zip)
2. Select the Reaction Auto-Mapping Tool.
3. In the 'Reaction Auto-Mapping' dialog click 'OK' button ('Discard' item is selected).

**Actual result:**
Not all atoms are mapped in the reaction.
![8](https://user-images.githubusercontent.com/75974843/103344834-ce390c00-4aa0-11eb-902b-f984ee8fab27.jpg)

**Expected result:**
All possible reactant and product atoms are mapped in the reaction.
![9](https://user-images.githubusercontent.com/75974843/103344841-d133fc80-4aa0-11eb-9339-b27ba7911f0e.PNG)

### Scenario#2
1. Open the attached file real_reaction.rxn. [real_reaction.zip](https://github.com/epam/Indigo/files/5753963/real_reaction.zip)
2. Select the Reaction Auto-Mapping Tool.
3. In the 'Reaction Auto-Mapping' dialog click 'OK' button ('Discard' item is selected).

**Actual result:**
Auto-mapping for reactant and product atoms is incorrect.
![incorrect_AAM](https://user-images.githubusercontent.com/75974843/103347224-7651d380-4aa7-11eb-90e4-8ae0382df703.png)

**Expected result:**
Auto-mapping for reactant and product atoms is correct.

Contributor guide

No contributing guide indexed for this repository

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.