wip: update reqs

requirements.txt

@@ -1,15 +1,29 @@
 -f https://download.pytorch.org/whl/cpu/torch_stable.html
 -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
-torch==1.12.1+cpu
-torch-scatter==2.0.7
-torch-sparse==0.6.9
-torchvision==0.13.1 
+pip==20.2.4
+torch==1.12.1
+torch-scatter
+torch-spline-conv
+torch-sparse
+torch-geometric
+torchvision==0.13.1
 torchaudio==0.12.1
-# torch-scatter -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
-# torch-spline-conv -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
-# gt4sd>=1.0.0
-# gradio>=3.9
-# markdown-it-py>=2.1.0
-# mols2grid>=0.2.0
-# pandas>=1.0.0
-# terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
+gt4sd>=1.0.0
+molgx>=0.22.0a1
+molecule_generation
+nglview
+PyTDC==0.3.7
+gradio>=3.9
+markdown-it-py>=2.1.0
+mols2grid>=0.2.0
+pandas>=1.0.0
+terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
+guacamol_baselines @ git+https://github.com/GT4SD/guacamol_baselines.git@v0.0.2
+moses @ git+https://github.com/GT4SD/moses.git@v0.1.0
+paccmann_chemistry @ git+https://github.com/PaccMann/paccmann_chemistry@0.0.4
+paccmann_generator @ git+https://github.com/PaccMann/paccmann_generator@0.0.2
+paccmann_gp @ git+https://github.com/PaccMann/paccmann_gp@0.1.1
+paccmann_omics @ git+https://github.com/PaccMann/paccmann_omics@0.0.1.1
+paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2
+pytoda @ git+https://github.com/PaccMann/paccmann_datasets@0.1.1
+reinvent_models @ git+https://github.com/GT4SD/reinvent_models@v0.0.1