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