diff --git a/Dockerfile-jaqpot b/Dockerfile-jaqpot index e41f936..44d5010 100644 --- a/Dockerfile-jaqpot +++ b/Dockerfile-jaqpot @@ -4,7 +4,7 @@ RUN apt-get -y update &&\ apt-get -y install procps &&\ apt-get clean -RUN pip install im-data-manager-job-utilities==1.0.1 im-rdkit-utilities==1.0.0 +RUN pip install im-data-manager-job-utilities==1.3.0 im-rdkit-utilities==1.0.0 ENV HOME=/code WORKDIR ${HOME} diff --git a/Dockerfile-moldb b/Dockerfile-moldb index e6ede82..74ef9ed 100644 --- a/Dockerfile-moldb +++ b/Dockerfile-moldb @@ -17,7 +17,7 @@ RUN apt-get update && apt-get install -y gcc libpq-dev &&\ RUN pip install sqlalchemy==1.4.49\ psycopg2-binary==2.9.6\ im-standardize-molecule==0.1.0\ - im-data-manager-job-utilities==1.0.1\ + im-data-manager-job-utilities==1.3.0\ im-rdkit-utilities==1.0.0 COPY *.py site_substructures.smarts ./ diff --git a/Dockerfile-mordred b/Dockerfile-mordred index cd74f72..9270260 100644 --- a/Dockerfile-mordred +++ b/Dockerfile-mordred @@ -13,7 +13,7 @@ WORKDIR ${HOME} # install our requirements. RDKit is present in base container RUN pip install mordredcommunity==2.0.4 \ im-standardize-molecule==0.1.0 \ - im-data-manager-job-utilities==1.1.1 \ + im-data-manager-job-utilities==1.3.0 \ im-rdkit-utilities==1.0.0 COPY im_mordred/descriptor_generator.py ./im_mordred/ diff --git a/Dockerfile-oddt b/Dockerfile-oddt index 74440a5..75aa54a 100644 --- a/Dockerfile-oddt +++ b/Dockerfile-oddt @@ -15,7 +15,7 @@ ENV HOME=/code WORKDIR ${HOME} RUN pip install wheel six &&\ - pip install im-data-manager-job-utilities==1.1.1\ + pip install im-data-manager-job-utilities==1.3.0\ im-rdkit-utilities==1.0.0\ git+https://github.com/oddt/oddt.git@master diff --git a/Dockerfile-prep b/Dockerfile-prep index 43154b3..e47064f 100644 --- a/Dockerfile-prep +++ b/Dockerfile-prep @@ -19,7 +19,7 @@ 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==1.3.0\ im-rdkit-utilities==1.0.0\ sigfig==1.3.19