Install Meeko for docking ligand preparation

Dockerfile

@@ -57,6 +57,12 @@ RUN git clone --depth 1 https://github.com/MolecularAI/REINVENT4.git /opt/REINVE
 RUN python -c "from rdkit import Chem; print('RDKit import OK')"
 RUN python -c "import importlib.metadata as m; print('REINVENT version', m.version('reinvent'))"
 
+# Meeko provides mk_prepare_ligand.py for PDBQT ligand preparation used by docking
+RUN pip install --no-cache-dir --default-timeout=1000 --retries=10 meeko \
+    && which mk_prepare_ligand.py \
+    && mk_prepare_ligand.py -h >/tmp/mk_prepare_ligand_help.txt
+
+
 # -----------------------------
 # DeepPurpose affinity env
 # -----------------------------