add mw-logp

download-weights.sh

@@ -1,5 +1,11 @@
-conda install --yes -c conda-forge gdown
-cd ./test
-gdown '16BK_tjOUmuMuWjSvV3TeLVc86PeAKig-'
-tar -xvf 'pretrained_model.tar'
-cd ../
+#conda install --yes -c conda-forge gdown
+mkdir -p ./test/pretrained_model
+cd ./test/pretrained_model
+gdown 'https://drive.google.com/uc?id=1t-gS7bCOxO5gqv8GXkluTzx1mO20_L0G'    # logp
+gdown 'https://drive.google.com/uc?id=10UXskmoQQW6KZAeNSVqF4LliMZB9j5Iq'    # mw
+gdown 'https://drive.google.com/uc?id=1897Gpa27jFOAYcGupdVGsPpMMbqDgcU9'    # qed
+gdown 'https://drive.google.com/uc?id=1kRqaLIl152vw1yGzS2Dji3jPas9ksW0V'    # tpsa
+gdown 'https://drive.google.com/uc?id=1udYJuz_p3pMxGBWsJyqHMcrT1l7saUkB'    # 3cl_affinity
+gdown 'https://drive.google.com/uc?id=1lY5gU6YBDSZvqvEosEPlQ1w3HTe55sCJ'    # logp_tpsa
+gdown 'https://drive.google.com/uc?id=1uFJbHMCRlXOTDIzWK-Dn6z8R9SeafDDx'    # mw_logp
+cd ../../

test/generation_config/mw_logp.yaml

@@ -0,0 +1,8 @@
+model_path: ./test/pretrained_model/mw_logp.tar
+library_path: ./data/ZINC/library.csv
+library_builtin_model_path: ./test/builtin_model/mw_logp.tar 
+
+# Required
+window_size: 2000
+alpha: 0.75
+max_iteration: 10