From 87143bb6cd58765339df1a18988dc1271fef2b08 Mon Sep 17 00:00:00 2001 From: Tim Dudgeon Date: Fri, 17 Jul 2026 09:56:25 +0100 Subject: [PATCH] fix: install sigfig dependency in vs-prep image sa_score.py imports sigfig but Dockerfile-prep never installed it, causing the rdkit/sa-score job to fail at runtime with ModuleNotFoundError. Verified via jote that the sa-score test now passes with the image rebuilt. Co-Authored-By: Claude Sonnet 5 --- Dockerfile-prep | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/Dockerfile-prep b/Dockerfile-prep index 786ea90..5e0e626 100644 --- a/Dockerfile-prep +++ b/Dockerfile-prep @@ -19,7 +19,8 @@ WORKDIR ${HOME} RUN pip install scikit-learn==1.2.2\ pdb2pqr==3.6.1\ im-standardize-molecule==0.1.0\ - im-data-manager-job-utilities==1.1.1 + im-data-manager-job-utilities==1.1.1\ + sigfig==1.3.19 COPY *.py fpscores.pkl.gz site_substructures.smarts ./ COPY moldb/* ./moldb/