Update README.md

README.md

@@ -9,12 +9,17 @@ pretty_name: AggregatorAdvisor
 size_categories:
 - 10K<n<100K
 dataset_summary: >-
-  AggregatorAdvisor identifies molecules that are known to aggregate or may aggregate in biochemical assays based on the chemical similarity to known aggregators, and physical properties.
-  In the default affinity range of 100 nM to 10 μM, if calculated LogP > 3 and Tc ≥ 85%, the user is informed that this compound should be investigated as an aggregator. 
-  If either calculated LogP > 3 or Tc > 85%, the user is warned that one of these two contributing criteria are in effect and that controls should be run. 
-  If neither of these is true, this is reported, and the user is counseled that controls are always advised.
-  The train and test datasets were created after sanitizing and splitting the original dataset in the paper below.
-citation: >-
+  AggregatorAdvisor identifies molecules that are known to aggregate or may
+  aggregate in biochemical assays based on the chemical similarity to known
+  aggregators, and physical properties. In the default affinity range of 100 nM
+  to 10 μM, if calculated LogP > 3 and Tc ≥ 85%, the user is informed that this
+  compound should be investigated as an aggregator.  If either calculated LogP >
+  3 or Tc > 85%, the user is warned that one of these two contributing criteria
+  are in effect and that controls should be run.  If neither of these is true,
+  this is reported, and the user is counseled that controls are always advised.
+  The train and test datasets were created after sanitizing and splitting the
+  original dataset in the paper below.
+citation: |-
   @article 
     {Irwin2015, title = {An Aggregation Advisor for Ligand Discovery},
     volume = {58}, ISSN = {1520-4804}, 
@@ -41,23 +46,23 @@ configs:
 dataset_info:
 - config_name: AggregatorAdvisor
   features:
-    - name: "new SMILES"
-      dtype: string
-    - name: "substance_id"
-      dtype: string
-    - name: "aggref_index"
-      dtype: int64
-    - name: "logP"
-      dtype: float64
-    - name: "reference"
-      dtype: string
+  - name: new SMILES
+    dtype: string
+  - name: substance_id
+    dtype: string
+  - name: aggref_index
+    dtype: int64
+  - name: logP
+    dtype: float64
+  - name: reference
+    dtype: string
   splits:
-    - name: train
-      num_bytes: 404768
-      num_examples: 10116
-    - name: test
-      num_bytes: 101288
-      num_examples: 2529 
+  - name: train
+    num_bytes: 404768
+    num_examples: 10116
+  - name: test
+    num_bytes: 101288
+    num_examples: 2529
 ---
 
 # Aggregator Advisor 
@@ -145,4 +150,4 @@ Split and evaluate the catboost model
 ## Citation
 J. Med. Chem. 2015, 58, 17, 7076–7087
 Publication Date:August 21, 2015
-https://doi.org/10.1021/acs.jmedchem.5b01105
+https://doi.org/10.1021/acs.jmedchem.5b01105