From 37ff6bec255276e4c9d48d28a81e1d5a2bbe177c Mon Sep 17 00:00:00 2001 From: Josh Mitchell Date: Tue, 14 Jan 2025 15:43:04 +1100 Subject: [PATCH 1/8] Add test case for disulfides --- docs/tests.md | 2 + examples/prepare_pdb.ipynb | 1836 ++++++++++++++++++ openff/pablo/_tests/data/193l_prepared.pdb | 1972 ++++++++++++++++++++ openff/pablo/_tests/test_pdb.py | 4 + 4 files changed, 3814 insertions(+) create mode 100644 examples/prepare_pdb.ipynb create mode 100644 openff/pablo/_tests/data/193l_prepared.pdb diff --git a/docs/tests.md b/docs/tests.md index d69b2d0..54563b7 100644 --- a/docs/tests.md +++ b/docs/tests.md @@ -13,6 +13,8 @@ Pablo has a (developing) PDB test suite. - Coverage * - 5ap1_prepared.pdb - ACE/NME caps, `unique_molecules` +* - 193L_prepared.pdb + - Baseline protein, disulfides :::