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6,621 to 6,630 of 8,234 Results
Hypergraph-based-Persistent-Cohomology-master.zip
Apr 6, 2021 - Replication Data for: Hypergraph based persistent cohomology (HPC) for molecular representations in drug design
ZIP Archive - 185.3 MB - MD5: 38015fd58aee816e3cc070e48f1fe80d
Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Apr 2, 2021 - Xia Kelin
Xia, Kelin, 2021, "Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction", https://doi.org/10.21979/N9/JHXLSG, DR-NTU (Data), V1
Efficient molecular featurization is one of the major issues for machine learning models in drug design. Here, we propose a persistent Ricci curvature (PRC), in particular, Ollivier PRC (OPRC), for the molecular featurization and feature engineering, for the first time. The filtr...
build_lig_2007.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 4.9 KB - MD5: a7fc5e0fe3e67110c6ca3b80a0a667b4
build_lig_2013.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 5.0 KB - MD5: d29767025776d11799e1537143538959
build_lig_2016.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 5.7 KB - MD5: 072bdd541bb2abe98dcd7aa52258cb51
_config.yml
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Unknown - 26 B - MD5: d178df8a46be3ea7f599296e24430ce0
conf.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 3.1 KB - MD5: cb0fe95228315093cd0de73aa0b81189
environment.yml
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Unknown - 189 B - MD5: e1bcb9b0f844dad47866c931fecc3c95
example.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 2.9 KB - MD5: 4687780ba1bc4b981891e61fe9b40048
FormanRicci.py
Apr 2, 2021 - Replication Data for: Ollivier Persistent Ricci Curvature-Based Machine Learning for the Protein–Ligand Binding Affinity Prediction
Python Source Code - 6.5 KB - MD5: 375e61cbe013ba54d42212529ae88238
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