gnnepcsaft/__init__.py,sha256=L5sYt-SZJcAs2iDZagB0wb7KowlcMtUn8714qUsZ8wc,636
gnnepcsaft/configs/__init__.py,sha256=GKQRYCtAgeQArAlY2uQcpQh3OxJZlwp-dsdKuQmFZ3w,633
gnnepcsaft/configs/configs_parallel.py,sha256=qyNkoQoGJBdxO719NQldnaqrjxucKnBsX1uh4UUWdtQ,1178
gnnepcsaft/configs/default.py,sha256=CyN4LTDPflUZB6FeszhhrraV8CWAGEqOFvRrMxKqtTA,1397
gnnepcsaft/configs/default_assoc.py,sha256=yluuy91u-_lWe02dd5aqsKFj3Qh1mYbYGOHy7WwJW3I,1214
gnnepcsaft/data/.gitignore,sha256=THDP7SalqiQqcuGsMeNRWSNPy8LjlXXKXtgXTWvXoGc,12
gnnepcsaft/data/__init__.py,sha256=VCgp6gAwXlSkLdKXYChBFBipztZu-WcGSpBZ4g73e6g,634
gnnepcsaft/data/esper2023/raw/SI_pcp-saft_parameters.csv,sha256=KXFkRTXqRwVJkbQxJxfYpTm1KuO6uHbSl6ze0w6xiUc,519938
gnnepcsaft/data/esper2023.dvc,sha256=CO7Q6zEDHtui-IgEzYC9J7HceyihfnDQn-0sl3cHmrA,108
gnnepcsaft/data/gc_pcsaft/rehner2023_hetero.json,sha256=o6BqrtE5NRWs66fHztCQBDgQNtqrvWFQ7q-tiC_q3dY,4332
gnnepcsaft/data/gc_pcsaft/rehner2023_homo.json,sha256=bLPfp1U3zq5D6AemvmCWqYcg5MmHOuoWrkc_bpoaXi0,4355
gnnepcsaft/data/gc_pcsaft/sauer2014_hetero.json,sha256=g8mjG1L3n-insRGvVlUqGBWw1b3zEk1b-yayk5BeyDE,3841
gnnepcsaft/data/gc_pcsaft/sauer2014_homo.json,sha256=pOJDOJP--cCijtPxuQCVmRXcfkW-vw5sBDRMXheNThY,3846
gnnepcsaft/data/gc_pcsaft/sauer2014_smarts.json,sha256=tUBd02M4jXNsyi0vHVZBQbYT24uElFNR93eIRS58bsU,1731
gnnepcsaft/data/graph.py,sha256=KlqDvfvYCuK6-EBb4B3VM1l6fPEJyUlji4puWcfvNvc,2010
gnnepcsaft/data/graphdataset.py,sha256=20xgV9xa0bJEHbQMgRb7lQaBGIiTc6zYH4c16ImlUTw,9469
gnnepcsaft/data/molfamily.py,sha256=ievp49zh0H__qspdSzXC7vd7WThZe3MVsHY2UFBy4E8,2846
gnnepcsaft/data/ogb_utils.py,sha256=q7LNuJmeY0twU6IpV_lppYc8_aS2rqMYhjIa-FREm3k,4837
gnnepcsaft/data/preprocess.py,sha256=pl2Smh8d8y4eeM2mdbM0NoLGbX_-Qb-LuGp2HkMVi0w,2292
gnnepcsaft/data/ramirez2022/raw/data.parquet,sha256=CcBCDpNlCjN7ry0xzFqIy87QMombDL3_8ePuKxwK37w,103253
gnnepcsaft/data/ramirez2022/raw/RAMIREZ2022.csv,sha256=J2neUdEqo955M9tPlnYJJcI6DD2gK4VKpKHzfudDFM4,137457
gnnepcsaft/data/ramirez2022/raw/RAMIREZ2022_original.csv,sha256=rsDnlH3wWCJ7FKsRjgY0psgERajUjBLAeCyYaBgwmm8,137535
gnnepcsaft/data/ramirez2022.dvc,sha256=jECsYjk_5eRz0BgupqmD2mIO_VtMDzzSJnXgYZpHLGo,110
gnnepcsaft/data/rdkit_util.py,sha256=rJeahdTf3WUe9FJuv-BKakqfzq4STFjXmHBZJ09lHns,4101
gnnepcsaft/data/thermoml/raw/binary.parquet,sha256=o8GMzunQVOu7NyQQXuz5-EnPluG4ZrFhn9KExxT7dic,3758543
gnnepcsaft/data/thermoml/raw/pure.parquet,sha256=Qrz8C5JWS9Rz6MWMlTxUQSlnFIaOOv5A-uHU4GJnlMA,1797833
gnnepcsaft/data/thermoml.dvc,sha256=UJsxsD7e7aDt1KXb71SwrR42xTTjtauvpHq_MemcU0M,109
gnnepcsaft/demo/__init__.py,sha256=dXS1IXjMIGhj0TP9aIAOtatx2Ex2fBmIDh7GgG0jXLw,614
gnnepcsaft/demo/utils.py,sha256=KBbHn4o_R83OvAEIIlCdg-JiAfygU9GsfupY291jkJo,12467
gnnepcsaft/epcsaft/__init__.py,sha256=S7ppFwXPZ7sFxm5K46rOZxNuUpvvc2uCl15ne-d0u-Q,635
gnnepcsaft/epcsaft/epcsaft_feos.py,sha256=8JkqXqW0Y-v58C2zpxQAL-sdgAW8HGR5ksySQxcKkGY,3044
gnnepcsaft/epcsaft/epcsaft_jax.py,sha256=lSHnd4-_IguXk_F3fF0g_eoMbcxxZhiCEXZ0ppgapCM,12681
gnnepcsaft/epcsaft/epcsaft_teqp.py,sha256=yXYBC-OgVa-FGNJU6qjgVY3eB-wiz1YCjXRHbQt29U8,2064
gnnepcsaft/epcsaft/epcsaftprops_jax.py,sha256=akVEIc_-MuZV9-a2LkfKbOC4KSDNwOyN8Ux8rMFABVg,23621
gnnepcsaft/epcsaft/utils.py,sha256=AlYPcPRxJ-A0Avtn4wb8HPDTlMwhIMEKrXZqr9HUZDw,1971
gnnepcsaft/train/__init__.py,sha256=rY542LViRd5xiMpIOIXd1iPxkyyvcyOH3LfTCiT6reE,622
gnnepcsaft/train/checkpoints.dvc,sha256=VP4JjcaWYWi4GCDDI_a7Lj8O9xmJs-zL_ezWjap9NZc,113
gnnepcsaft/train/models.py,sha256=PnU5-jfCr0ClcdFSA7eYqMMXq0orXsbr3n2xFm1uux8,20569
gnnepcsaft/train/parametrisation.py,sha256=i3kFp60JS5ws3F4qniGq4DXAL8VN-sj3dDSAJeWyYFY,3797
gnnepcsaft/train/rf_training.py,sha256=t6oc2f2wDF2WGQyOrsu-h1_k4qtGjatsfY_CXXznhrM,4921
gnnepcsaft/train/sample_rl_training.py,sha256=jDXHs3S5aDHIvcoxqlMloErzEQvmzkTrEZjJhuSLE2Q,11597
gnnepcsaft/train/search_space.py,sha256=xulLCmCqplmgN2ze2WJQtOV10DSzLOpQVemiAHoRPzw,615
gnnepcsaft/train/train.py,sha256=BP0Qm4GDvEA7rGM1xdFoeZq90oj-SCJuIS1-g2RPj-s,10738
gnnepcsaft/train/tuner.py,sha256=QYJmJE06DU36Kfsq5VpsjAjrJbBP_eQ5GekavJbsMS8,4705
gnnepcsaft/train/utils.py,sha256=uaSxHyIuVi1pxSxdo51ZmTFSokkbji6jKHTgT21noh4,14231
gnnepcsaft/train/xgb_training.py,sha256=EB0tGHWHwl7f5AhBZNhatutgMJD5CSkIbxx6bam9-z4,5321
gnnepcsaft/train/xgb_tuner.py,sha256=ywUrSCs3PrTOAdzbuHQrYSyJEAWWHEIoUYYH8dmir7Q,2632
gnnepcsaft-0.1.4.dist-info/LICENSE,sha256=OXLcl0T2SZ8Pmy2_dmlvKuetivmyPd5m1q-Gyd-zaYY,35149
gnnepcsaft-0.1.4.dist-info/METADATA,sha256=ZhYdp2TjzliW4GS0jxIJT3b6oqNe68qcYX0EMkQjzkc,2238
gnnepcsaft-0.1.4.dist-info/WHEEL,sha256=IYZQI976HJqqOpQU6PHkJ8fb3tMNBFjg-Cn-pwAbaFM,88
gnnepcsaft-0.1.4.dist-info/RECORD,,
