add new dockerfiles and locations

backend/Dockerfile

@@ -0,0 +1,12 @@
+FROM mambaorg/micromamba
+
+COPY environment.yaml* /tmp/conda-tmp/
+
+ARG MAMBA_DOCKERFILE_ACTIVATE=1
+
+RUN micromamba install -f /tmp/conda-tmp/environment.yaml && \
+    micromamba clean --all --yes
+
+WORKDIR /app/
+ADD ./app /app/
+RUN pip install -e .

database/Dockerfile

@@ -0,0 +1,5 @@
+FROM postgres:16.2
+
+RUN apt update && \
+    apt install -y --no-install-recommends postgresql-16-rdkit && \
+    rm -rf /var/lib/apt/lists/*

docker-compose.yml

@@ -30,6 +30,9 @@ services:
   descriptor_database:
     image: 'rdkit-postgres:latest'
     container_name: descriptor_database
+    build:
+      context: ./database
+      dockerfile: Dockerfile
     shm_size: '4gb'
     environment:
       POSTGRES_SERVER: database
@@ -51,7 +54,7 @@ services:
     container_name: kraken_backend
     build:
       context: ./backend
-      dockerfile: backend.dockerfile
+      dockerfile: Dockerfile
     volumes:
       - "./backend/app:/app"
     environment:

frontend/Dockerfile

@@ -0,0 +1,12 @@
+FROM node:alpine as react-build
+
+WORKDIR /app/
+
+COPY ./frontend/package.json ./frontend/yarn.lock /app/
+
+RUN yarn install
+
+COPY ./frontend /app/
+
+RUN npm run build && \
+    npm cache clean --force