From 456beb98c157e4cab621779640ae0ee6134bf446 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavier.robin@unibas.ch>
Date: Tue, 27 Aug 2024 10:43:17 +0200
Subject: [PATCH] fix: rename CSV columns
The rmsd_ prefix was more confusing than helpful to Mike
---
actions/ost-compare-ligand-structures | 11 +++++------
1 file changed, 5 insertions(+), 6 deletions(-)
diff --git a/actions/ost-compare-ligand-structures b/actions/ost-compare-ligand-structures
index 7321b29b3..22da5cfe7 100644
--- a/actions/ost-compare-ligand-structures
+++ b/actions/ost-compare-ligand-structures
@@ -98,7 +98,7 @@ If lDDT-PLI was enabled with --lddt-pli, the following columns are added:
If BiSyRMSD was enabled with --rmsd, the following columns are added:
- * "rmsd", "rmsd_coverage". "rmsd_lddt_lp" "rmsd_bb_rmsd" and
+ * "rmsd", "rmsd_coverage". "lddt_lp" "bb_rmsd" and
"rmsd_(model|reference)_ligand" are the BiSyRMSD, the corresponding
coverage, lDDT-LP, backbone RMSD and assigned model ligand (or reference
ligand if the --by-model-ligand-output flag was set) if an assignment
@@ -794,16 +794,15 @@ def _WriteCSV(out, args):
})
if args.rmsd:
- fieldnames.extend(["rmsd", "rmsd_coverage", "rmsd_lddt_lp",
- "rmsd_bb_rmsd", "rmsd_%s" % ligand_other,
- "rmsd_unassigned"])
+ fieldnames.extend(["rmsd", "lddt_lp", "bb_rmsd", "rmsd_coverage",
+ "rmsd_%s" % ligand_other, "rmsd_unassigned"])
for score in out["rmsd"]["assigned_scores"]:
csv_dict[score[ligand_by]].update({
ligand_by: score[ligand_by],
"rmsd": score["score"],
+ "lddt_lp": score["lddt_lp"],
+ "bb_rmsd": score["bb_rmsd"],
"rmsd_coverage": score["coverage"],
- "rmsd_lddt_lp": score["lddt_lp"],
- "rmsd_bb_rmsd": score["bb_rmsd"],
"rmsd_%s" % ligand_other: score[ligand_other],
})
for ligand, reason in out["rmsd"][
--
GitLab