RosettaCommons / RosettaCommons/documentation
From Mantis: 0000008: Explicit hydrogens and documentation for molfile_to_params.py
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Description
The documentation does not point out that the molfile which is the input to molfile_to_params.py must already contain explicit hydrogens. (Unlike standard PDB inputs to Rosetta, which can be provided as heavy-atom only.)
Not having hydrogens on the input molfile means that the energies and binding positions in fullatom mode with the thus-generated params file will not be correct.
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First steps
- Read the whole issue, then the project's contributing guide.
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- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by locating the documentation for molfile_to_params.py and review how its input requirements are described. Update it to state that the input molfile must contain explicit hydrogens, contrasting this with heavy-atom-only standard PDB inputs; done when the fullatom-mode warning is clear.
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Assessment
- Tech stack
- python
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100