Autodesk / Autodesk/molecular-design-toolkit
Poor generated 3D structures
Open
bug
- Dominant language
- Python
- Stars
- 174
- Forks
- 37
- PR merge metrics
- No merged PRs in 30d
Description
We're getting clashes and overlaps in the generated 3D structures for big complicated ring systems.
To wit:
```python
artim = mdt.from_inchi('InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1')')
artim.draw()
```
gives
Need to detect these as soon as they're generated (and ideally have fallbacks), otherwise they will generate difficult-to-debug downstream errors.
Contributor guide
Assessment
This issue has not been assessed yet.