ISISNeutronMuon / ISISNeutronMuon/MDMC

Allow atom types to be included in PDB reading

Open
#1,214 0 comments 0 reactions 0 assignees View on GitHub
enhancement P2
Dominant language
Python
Stars
4
Forks
0
Avg merge
2d 4h
Merged PRs (30d)
5

Description

**Is your feature request related to a problem? Please describe.**
MDMC can currently only read in cif files with the option of passing in atom types to the read-in configuration. This is not yet implemented for PDB configuration readers.

**Describe the solution you'd like**
Implement such functionality into the reading of PDB files, where the user can enter the atom types to be applied to the final configuration in an easy way, and this is then applied to the final configuration

**Describe alternatives you've considered**
Perhaps use some metadata/comments in the PDB file(s) to convey the same information, but this does may not exactly comply with the PDB standard, making reading/exporting more difficult.

Contributor guide

No contributing guide indexed for this repository

Assessment

This issue has not been assessed yet.

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.