epam / epam/Indigo

bingo.Molfile() doesn't calculate coordinates

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

Description

**Steps to Reproduce**
1. Bingo version 1.9.1.r0-g353401f win64, on PostgreSQL 12
2. SELECT bingo.molfile('c1ccccc1');

**Expected behavior**
The documentation states:
`select bingo.Molfile('$molecule');`
_The automatic layout procedure is performed to calculate the 2D coordinates of the resulting molecule._

**Actual behavior**
A molfile is created but all of the coordinates are set to 0.0000. The layout is not being performed

**Indigo/Bingo version**
1.9.1.r0-g353401f win64

**Example**

-INDIGO-03212311442D

6 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 4 0 0 0 0
2 3 4 0 0 0 0
3 4 4 0 0 0 0
4 5 4 0 0 0 0
5 6 4 0 0 0 0
6 1 4 0 0 0 0
M END

Contributor guide

No contributing guide indexed for this repository

Research direction

Start with the bingo.Molfile('$molecule') PostgreSQL function and reproduce SELECT bingo.molfile('c1ccccc1') on PostgreSQL 12. Trace the path responsible for the documented automatic layout and compare it with the zero-coordinate molfile shown here. Done means the generated benzene molfile contains calculated non-zero 2D coordinates.

Written by the indexing model from the issue text.

Assessment

Tech stack
cpp, postgresql
Domain
databases
Issue type
Bug
Difficulty
3/5
Estimated time
1-2 days
Activity status
Stale
Clarity
Mostly clear
Newbie friendliness
48/100

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