diff --git a/Dockerfile b/Dockerfile index 8b7f71f..64c9902 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,8 +1,8 @@ FROM continuumio/miniconda3 AS cheminf-python-ms ENV PYTHON_VERSION=3.10 -ENV RDKIT_VERSION=2023.03.1 -ENV OPENBABEL_VERSION=v3.1 +ENV RDKIT_VERSION=2023.09.4 +ENV OPENBABEL_VERSION=v3.1.1 # Install runtime dependencies RUN apt-get update && \ @@ -17,7 +17,7 @@ RUN chmod +x surge RUN mv surge /usr/bin RUN conda install -c conda-forge python>=PYTHON_VERSION -#RUN conda install -c conda-forge rdkit==RDKIT_VERSION +RUN conda install -c conda-forge rdkit==RDKIT_VERSION RUN conda install -c conda-forge openbabel>=OPENBABEL_VERSION RUN python3 -m pip install -U pip @@ -32,7 +32,7 @@ RUN pip3 install --upgrade setuptools pip RUN pip3 install --no-cache-dir -r /code/requirements.txt RUN python3 -m pip uninstall -y imantics RUN pip3 install imantics==0.1.12 -RUN pip3 install rdkit +#RUN pip3 install rdkit RUN pip3 install --no-deps decimer-segmentation==1.1.3 RUN pip3 install --no-deps decimer==2.3.0 RUN pip3 install --no-deps STOUT-pypi>=2.0.5 diff --git a/app/modules/toolkits/cdk_wrapper.py b/app/modules/toolkits/cdk_wrapper.py index dc64de6..6b1ff81 100644 --- a/app/modules/toolkits/cdk_wrapper.py +++ b/app/modules/toolkits/cdk_wrapper.py @@ -23,14 +23,14 @@ ) jvmPath = "Define/path/or/set/JAVA_HOME/variable/properly" if not isJVMStarted(): - cdk_path = "https://github.com/cdk/cdk/releases/download/cdk-2.8/cdk-2.8.jar" + cdk_path = "https://github.com/cdk/cdk/releases/download/cdk-2.9/cdk-2.9.jar" sru_path = "https://github.com/JonasSchaub/SugarRemoval/releases/download/v1.3.2/SugarRemovalUtility-jar-with-dependencies.jar" centres_path = ( "https://github.com/SiMolecule/centres/releases/download/1.0/centres.jar" ) opsin_path = "https://github.com/dan2097/opsin/releases/download/2.8.0/opsin-cli-2.8.0-jar-with-dependencies.jar" - cdkjar_path = str(pystow.join("STOUT-V2")) + "/cdk-2.8.jar" + cdkjar_path = str(pystow.join("STOUT-V2")) + "/cdk-2.9.jar" srujar_path = ( str(pystow.join("STOUT-V2")) + "/SugarRemovalUtility-jar-with-dependencies.jar" ) diff --git a/docs/versions.md b/docs/versions.md index 5be00e8..d0e18d3 100644 --- a/docs/versions.md +++ b/docs/versions.md @@ -19,9 +19,9 @@ The Cheminformatics Microservice, framework is developed using Python and [FastA | Toolkits | Version | |-------------|-------------| -| RDKit 1 | 2023.03.1 | -| CDK 2 | 2.8.0 | -| Open Babel 3 | 3.1.0 | +| RDKit 1 | 2023.09.4 | +| CDK 2 | 2.9.0 | +| Open Babel 3 | 3.1.1 | **External Tools Versions** diff --git a/ops/docker-compose-dev.yml b/ops/docker-compose-dev.yml index 2c16e0a..752fe72 100644 --- a/ops/docker-compose-dev.yml +++ b/ops/docker-compose-dev.yml @@ -64,4 +64,4 @@ volumes: postgres_data: networks: default: - name: cm_fastapi \ No newline at end of file + name: cm_fastapi