Pinned Loading

1. pepfoot pepfoot Public

   PepFoot: a user friendly GUI for protein footprinting analysis

   Python 6 2

2. Run `msconvert` on Linux/MacOS. A ba... Run `msconvert` on Linux/MacOS. A bash script to parse standard arguments to an `msconvert` Docker container. #docker

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   #!/bin/bash

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   # Script to run Proteowizard `msconvert` installed through Docker on Linux/MacOS systems.

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   # Parses standard command line arguments for `msconvert`. e.g.

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   # `docker-msconvert data.RAW --zlib --filter "zeroSamples removeExtra" --mz5`

3. Snippets for useful calculations wit... Snippets for useful calculations with atomic coordinates.

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   def all_atom_rmsd(ref, traj):

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       """Calculate the all-atom RMSD for a trajectory against reference.

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       Assumes that the same structure is being compared with all atoms

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       in the same order. `traj` can be a single frame or a full trajectory.

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4. chargePlacer chargePlacer Public

   Python implementation of a charge positioning algorithm for gas-phase molecular dynamics

   Jupyter Notebook 1

5. Fit CIU data using intensity-weighte... Fit CIU data using intensity-weighted average arrival-time (IWAT) to sigmoid curve.

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   #!/usr/bin/env python3

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   # -*- coding:utf-8 -*-

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   # Copyright 2020 Jedd Bellamy-Carter

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   # MIT License

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6. quick-ms-explorer_streamlit-app quick-ms-explorer_streamlit-app Public

   Python 1