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/