bingo.Molfile() doesn't calculate coordinates
- 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