Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

[WIP] Use PDBInf #135

Open
wants to merge 6 commits into
base: main
Choose a base branch
from
Open

[WIP] Use PDBInf #135

wants to merge 6 commits into from

Commits on Dec 20, 2023

  1. WIP Use PDBInf

    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    32de146 View commit details
    Browse the repository at this point in the history

  2. move SMC serialization into ExplicitMolecule 

    (to later share with Protein)
    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    1c2bc2a View commit details
    Browse the repository at this point in the history

  3. use ExplicitMolecule serialization in Protein

    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    ea1271c View commit details
    Browse the repository at this point in the history

  4. fixup Protein deserialization

    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    4e91467 View commit details
    Browse the repository at this point in the history

  5. fixup to_openmm_positions

    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    8658083 View commit details
    Browse the repository at this point in the history

  6. use pooch for PLB files 

    previous solution used io.StringIO which rdkit doesn't like (and wasn't documented as accepted)
    @richardjgowers
    richardjgowers committed Dec 20, 2023
    Configuration menu
    Copy the full SHA
    215dace View commit details
    Browse the repository at this point in the history