updated readme yaml

README.md

@@ -5,4 +5,41 @@ tags:
 - biology
 - chemistry
 pretty_name: Binding Affinity
----
+configs:
+- config_name: default
+  data_files:
+  - split: train
+    path: "affinity-data-combined.parquet"
+  - split: davis
+    path: "davis.csv"
+  - split: davis-filtered
+    path: "davis-filtered.csv"
+  - split: kiba
+    path: "kiba.csv"
+  - split: pdbbind-2020-combined
+    path: "pdbbind-2020-combined.csv"
+  - split: pdbbind-2020-refined
+    path: "pdbbind-2020-refined.csv"
+  - split: bindingdb-ic50
+    path: "bindingdb-ic50.csv"
+  - split: bindingdb-ki
+    path: "bindingdb-ki.csv"
+  - split: bindingdb-ki-filtered
+    path: "bindingdb-ki-filtered.csv"
+  - split: bindingdb-kd
+    path: "bindingdb-kd.csv"
+  - split: glaser
+    path: "glaser.csv"
+---
+
+## Data Sources
+bindingdb-ic50.csv: https://tdcommons.ai/ (tdc python package)
+bindingdb-kd.csv: https://tdcommons.ai/ (tdc python package)
+bindingdb-kd-filtered.csv: filtered manually (see standardize_data.ipynb)
+bindingdb-ki.csv: https://tdcommons.ai/ (tdc python package)
+davis.csv: https://tdcommons.ai/ (tdc python package)
+davis-filtered.csv: https://www.kaggle.com/datasets/christang0002/davis-and-kiba
+kiba.csv: https://tdcommons.ai/ (tdc python package)
+pdbbind-2020-combined.csv: https://www.pdbbind.org.cn/
+pdbbind-2020-refined.csv: https://www.pdbbind.org.cn/
+glaser.csv: https://huggingface.co/datasets/jglaser/binding_affinity