From 54a030b884eefa2927cf76cc6c604d4510e344b6 Mon Sep 17 00:00:00 2001
From: Tauriello Gerardo <gerardo.tauriello@unibas.ch>
Date: Wed, 14 Sep 2022 14:34:56 +0000
Subject: [PATCH] Account for early stopping option in ColabFold
NOTE: this was actually not used in the example output used by Tara but still good to have...
---
translate2modelcif.py | 9 +++++++--
1 file changed, 7 insertions(+), 2 deletions(-)
diff --git a/translate2modelcif.py b/translate2modelcif.py
index 214477e..cc19cc3 100644
--- a/translate2modelcif.py
+++ b/translate2modelcif.py
@@ -319,8 +319,13 @@ def _parse_colabfold_config(cnfg_file):
description += f" with AlphaFold-Multimer (v{multimer_version})"
else:
description += f" with AlphaFold"
- description += f" producing {cf_config['num_models']} models" \
- f" with {cf_config['num_recycles']} recycles each"
+ if cf_config["stop_at_score"] < 100:
+ # early stopping feature of ColabFold
+ upto = "up to "
+ else:
+ upto = ""
+ description += f" producing {upto}{cf_config['num_models']} models" \
+ f" with {upto}{cf_config['num_recycles']} recycles each"
if cf_config["use_amber"]:
description += ", with AMBER relaxation"
else:
--
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