update

pre-requirements.txt

@@ -1,3 +1,5 @@
 pip==20.2.4
 torch==1.12.1
-cmake
+cmake
+spglib
+wheel

requirements.txt

@@ -1,6 +1,5 @@
 -f https://download.pytorch.org/whl/cpu/torch_stable.html
 -f https://data.pyg.org/whl/torch-1.12.1+cpu.html
-# pip==20.2.4
 torch==1.12.1
 torch-scatter
 torch-spline-conv
@@ -8,36 +7,35 @@ torch-sparse
 torch-geometric
 torchvision==0.13.1
 torchaudio==0.12.1
-torchmetrics==0.11.4
+diffusers==0.11.1
 gt4sd>=1.4.2
-diffusers==0.6.0
 molgx>=0.22.0a1
-huggingface-hub<0.26.0
-molecule_generation
-ipykernel
-httpcore==0.15
-keras==2.10.0
+molecule-generation>=0.3.0
 nglview==3.1.0
 PyTDC==0.3.7
 gradio==4.36.1
+httpcore==0.15
 markdown-it-py>=2.1.0
-mols2grid==1.1.1
-networkx==3.0
 numpy==1.23.5
 pandas>=1.0.0,<2.0.0
+pymatgen>=2022.11.7
 pydantic>=2.0.0
 pydantic-settings>=2.0.0
-lightning-utilities==0.9.0
+torchmetrics==0.11.4
+networkx==3.0
+keras==2.10.0
 pytorch-lightning==1.7.7
-sentence-transformers==2.2.2
+transformers
+httpcore==0.15
 terminator @ git+https://github.com/IBM/regression-transformer@gt4sd
-guacamol_baselines @ git+https://github.com/GT4SD/[email protected].3
-moses @ git+https://github.com/GT4SD/[email protected].1
+guacamol_baselines @ git+https://github.com/GT4SD/[email protected].2
+moses @ git+https://github.com/GT4SD/[email protected].0
 paccmann_chemistry @ git+https://github.com/PaccMann/[email protected]
 paccmann_generator @ git+https://github.com/PaccMann/[email protected]
 paccmann_gp @ git+https://github.com/PaccMann/[email protected]
 paccmann_omics @ git+https://github.com/PaccMann/[email protected]
 paccmann_predictor @ git+https://github.com/PaccMann/paccmann_predictor@sarscov2
 reinvent_models @ git+https://github.com/GT4SD/[email protected]
-h11==0.13.0
-huggingface-hub<0.26.0
+h11==0.13
+huggingface-hub<0.26.0
+jupyter-packaging