integrating TargeMate dependencies

container/singularity/cc_py37.def

@@ -109,7 +109,7 @@ faiss.Kmeans(10, 20).train(numpy.random.rand(1000, 10).astype(numpy.float32))"'
 
     # ML packages
     pip install scikit-learn                      # entry level ML in python
-    pip install gensim==4.0.1                     # topic modelling word2vec
+    pip install gensim                            # topic modelling word2vec
     if ! test_faiss; then printf -- "\033[31m ERROR: faiss is failing! \033[0m\n"; else printf -- '\033[32m SUCCESS: faiss is working correctly. \033[0m\n'; fi
     pip install tensorflow==2.5                   # neural network library
     if ! test_faiss; then printf -- "\033[31m ERROR: faiss is failing! \033[0m\n"; else printf -- '\033[32m SUCCESS: faiss is working correctly. \033[0m\n'; fi
@@ -148,13 +148,13 @@ faiss.Kmeans(10, 20).train(numpy.random.rand(1000, 10).astype(numpy.float32))"'
     pip install xgboost                           # Gradient Boosting framework
     pip install hyperopt                          # Hyperparameters optimization
     pip install shap                              # SHapley Additive exPlanations for ML models
+    pip install pyrfr                             # Python interface to RFR, an extensible C++ library for random forests
+    pip install auto-sklearn                      # Automated machine learning toolkit
+    pip install signaturizer                      # ChemicalChecker Signaturizer
 
     # integration of D1
     pip install git+git://github.com/Maayanlab/geode.git   # Python implementation of the R package GeoDE
 
-    # in case some package changed numpy version, we really want this one
-    pip install numpy==1.19.2
-    conda install -y mkl-service
 
     # Clone the chemical checker package (used as fallback)
     cd /opt