Track planned MolSysMT PDBQT and SDF form support
Nobody has claimed this yet.
Assessment
- Difficulty
- 5/5
- Estimated time
- Over a week
- Newbie friendliness
- 25/100
Research direction
Track MolSysMT issues #214 (PDBQT) and #215 (SDF) first; they own the format contracts and are planned for post-1.0. Once those conversions are available and tested, revisit DockingMT's ligand and receptor input path and Vina integration; done means the supported forms work through the docking workflow.
Written by the indexing model from the issue text.
Description
What — Track MolSysMT's planned PDBQT file/string and SDF file forms for DockingMT's Vina workflows.
How — The provider proposals are uibcdf/molsysmt#214 (PDBQT) and uibcdf/molsysmt#215 (SDF). DockingMT should revisit its ligand and receptor input path when those form conversions are available and tested.
Why — Vina consumes PDBQT for docking, while SDF is a common ligand exchange format. Keeping the form adapters in MolSysMT gives DockingMT a shared molecular-system representation and a visible upstream dependency.
This issue is a coordination pointer. The linked MolSysMT issues own the format contracts; docking-specific preparation and Vina integration remain DockingMT concerns. Both provider proposals are planned for post-1.0, not implemented.
- Dominant language
- Python
- Stars
- 1
- Forks
- 0
- Avg merge
- 30m
- Merged PRs (30d)
- 1
Getting set up
This project ships no dev container, Dockerfile or contributing guide, so setting up is up to you: start from its README, and see our first-contribution guide for the general steps.
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
More from uibcdf/dockingmt
-
enhancement
Difficulty 4/5 3-5 days Newbie friendliness 52/100
-
component:molsysmt enhancement
Difficulty 5/5 Over a week Newbie friendliness 35/100
-
enhancement
Difficulty 4/5 3-5 days Newbie friendliness 55/100
-
component:molsysmt enhancement
Difficulty 4/5 3-5 days Newbie friendliness 48/100
-
bug component:molsysmt
Difficulty 5/5 Over a week Newbie friendliness 25/100
All issues in uibcdf/dockingmt
Similar issues
-
customer-reported
Difficulty 2/5 1-3 hours Newbie friendliness 68/100
Azure/azure-cli#34150 · 1 comment ·
Maintainers usually reply within 1 day
-
community-request
Difficulty 1/5 Under an hour Newbie friendliness 95/100
NVIDIA-NeMo/Curator#2464 · 1 comment ·
Maintainers usually reply within 1 day
-
Difficulty 2/5 1-3 hours Newbie friendliness 88/100
WeblateOrg/translation-finder#1099 ·
Maintainers usually reply within 1 day
-
Difficulty 2/5 1-3 hours Newbie friendliness 68/100
trezor/trezor-firmware#7997 ·
Maintainers usually reply within 2 days
-
Difficulty 2/5 1-3 hours Newbie friendliness 88/100
Maintainers usually reply within 1 day