Remove stray headers (#2)

- Update README.md (8b4c10c54cca5474086cdab0ca73ce72a9e06fea)
- Update LFS tracking (1340139fe19b2ce089abcdb18c1126e98a91c4d7)
- Add data (e1417b6cd04774093d6b3d46918133cf396d0e31)
- Update Dataset card (38df97b5c4f32ad7991ecc9fa2bde52b2a80936a)
- Correct title (fe05353149d9b28b053d8ab620d613e9f357b770)
- Fix typos (0480a6efe58c9e17e924eb480a2ad8fde7d9ea96)
- Resolve conflicts (04d8886d78b7650806aa6bc3a7414727f4acd7c2)
- Remove spurious headers (5de9a9e51f9fad6de604e238ec898da826ec5b53)

README.md

@@ -18,7 +18,7 @@ configs:
   sep: ","
   default: true
 ---
-# Ultra-large docking data: AmpC 96M compounds
+# Ultra-large docking data: D4 receptor 115M compounds
 
 These data are from John J. Irwin, Bryan L. Roth, and Brian K. Shoichet's labs. They published it as:
 
@@ -30,7 +30,7 @@ Epub 2019 Feb 6. PMID: [30728502](https://pubmed.ncbi.nlm.nih.gov/30728502/); PM
 
 ## Dataset Details
 
-The compounds are represented as SMILES strings, and are annotated with ZINC IDs, heavy atom count (HAC), and DOCKscore. For convenience we have added molecuar weight, 
+The compounds are represented as SMILES strings, and are annotated with ZINC IDs, heavy atom count (HAC), and DOCKscore. For convenience we have added molecular weight, 
 Crippen cLogP, and topological surface area as calculated by RDKit (using [schemist](https://github.com/scbirlab/schemist)).
 
 
@@ -38,8 +38,8 @@ Crippen cLogP, and topological surface area as calculated by RDKit (using [schem
 
 <!-- Provide a longer summary of what this dataset is. -->
 
-The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive dockign campaign to
-see if increasing the numerb of compounds in virtual libraries would increase the number of docking hits that represent new active
+The authors of doi: [10.1038/s41586-019-0917-9](https://doi.org/10.1038/s41586-019-0917-9) carried out a massive docking campaign to
+see if increasing the number of compounds in virtual libraries would increase the number of docking hits that represent new active
 chemical scaffolds that validate in the wet lab.
 
 They docked libraries of ~100 million molecules to AmpC, a $\beta$-lactamase, and the D$_4$ dopamine receptor. **This dataset contains the 

chunked/d4-dock_000.csv.gz

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 version https://git-lfs.github.com/spec/v1
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-size 36883772
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+size 36883703

chunked/d4-dock_000.log

@@ -10,13 +10,13 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f5480e92a20>
-
+	func: <function _convert at 0x7f9a1013ea20>
+
 Error counts:
-	id: 1
-	smiles: 1
-	scaffold: 1
-	mwt: 1
-	clogp: 1
-	tpsa: 1
-⏰ Completed process in 0:22:30.151730
+	id: 0
+	smiles: 0
+	scaffold: 0
+	mwt: 0
+	clogp: 0
+	tpsa: 0
+⏰ Completed process in 0:22:24.420728

chunked/d4-dock_001.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 33259263
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chunked/d4-dock_001.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f62d4f42a20>
-
+	func: <function _convert at 0x7ff11b7f2a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:21:46.451323
+⏰ Completed process in 0:21:54.886159

chunked/d4-dock_002.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 31300140
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+size 31300173

chunked/d4-dock_002.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fb87c82aa20>
-
+	func: <function _convert at 0x7f11a9b6aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:21:27.089338
+⏰ Completed process in 0:21:34.585908

chunked/d4-dock_003.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 32727854
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+size 32727855

chunked/d4-dock_003.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f0362fe2a20>
-
+	func: <function _convert at 0x7fb54b8a2a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:26.164630
+⏰ Completed process in 0:22:01.054246

chunked/d4-dock_004.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 33145400
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chunked/d4-dock_004.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
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 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f6fce37ea20>
-
+	func: <function _convert at 0x7f8c9366ea20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:30.271494
+⏰ Completed process in 0:22:30.887225

chunked/d4-dock_005.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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+size 31891510

chunked/d4-dock_005.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f629decea20>
-
+	func: <function _convert at 0x7fb2f4012a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:28.916154
+⏰ Completed process in 0:22:35.265810

chunked/d4-dock_006.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 31855147
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+size 31855142

chunked/d4-dock_006.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fb177b82a20>
-
+	func: <function _convert at 0x7f4f43e3aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:21:55.902736
+⏰ Completed process in 0:21:55.330552

chunked/d4-dock_007.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 31167980
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+size 31167917

chunked/d4-dock_007.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f810868aa20>
-
+	func: <function _convert at 0x7f3c80752a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:21:26.395170
+⏰ Completed process in 0:21:57.360704

chunked/d4-dock_008.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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+size 32270480

chunked/d4-dock_008.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fb9a384ea20>
-
+	func: <function _convert at 0x7fa476536a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:37.260826
+⏰ Completed process in 0:22:16.364054

chunked/d4-dock_009.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_009.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f78c97c2a20>
-
+	func: <function _convert at 0x7fe4ceca2a20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:46.049916
+⏰ Completed process in 0:22:01.844946

chunked/d4-dock_010.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_010.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f18e09bea20>
-
+	func: <function _convert at 0x7fc4df0aaa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:34.399038
+⏰ Completed process in 0:22:23.858837

chunked/d4-dock_011.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_011.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fe5ea7d2a20>
-
+	func: <function _convert at 0x7facd35cea20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:37.508337
+⏰ Completed process in 0:22:59.087410

chunked/d4-dock_012.csv.gz

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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_012.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
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 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f69bda9aa20>
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+	func: <function _convert at 0x7f9a35702a20>
+
 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:32.197440
+⏰ Completed process in 0:23:06.165193

chunked/d4-dock_013.csv.gz

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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_013.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
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 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fde5ad8aa20>
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+	func: <function _convert at 0x7f8e316f2a20>
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 Error counts:
 	id: 0
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
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-⏰ Completed process in 0:22:56.023123
+⏰ Completed process in 0:23:02.586430

chunked/d4-dock_014.csv.gz

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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_014.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fcf27cf6a20>
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+	func: <function _convert at 0x7f0bdc18aa20>
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 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
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-⏰ Completed process in 0:23:14.210133
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chunked/d4-dock_015.csv.gz

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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_015.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7efe1959ea20>
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 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
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-⏰ Completed process in 0:22:15.600828
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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_016.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
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 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fcaa53b6a20>
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 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
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 	tpsa: 0
-⏰ Completed process in 0:23:22.738810
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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_017.log

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 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f751af2aa20>
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+	func: <function _convert at 0x7ff5d0faaa20>
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 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
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 	tpsa: 0
-⏰ Completed process in 0:22:39.730332
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 version https://git-lfs.github.com/spec/v1
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chunked/d4-dock_018.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7fc1d7072a20>
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+	func: <function _convert at 0x7fa54fccaa20>
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 Error counts:
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@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:35.181625
+⏰ Completed process in 0:23:04.539520

chunked/d4-dock_019.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:68b3387eb7ff868b36bfce5d6652c072c0e1385853653f64aa69bf2285ad253a
-size 34830381
+oid sha256:161ba02cdbaecbc37cceb22dcce5e21f8dbc44d89d982f1e56249e5f46193e46
+size 34830362

chunked/d4-dock_019.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f729493ea20>
-
+	func: <function _convert at 0x7f35c75cea20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:10.920267
+⏰ Completed process in 0:22:47.407471

chunked/d4-dock_020.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:f795ff1496d5188921f00092efcb0bbc261ef139a6cc3f3805d4e995cfde1e3f
-size 34216923
+oid sha256:576a3a646f85a07190c30da35eee94445339da9bb89ea91817368484f9a41492
+size 34216929

chunked/d4-dock_020.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f050c022a20>
-
+	func: <function _convert at 0x7f2853f4aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:35.579393
+⏰ Completed process in 0:22:26.214161

chunked/d4-dock_021.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:68e56cee0f208cb332edf6106f21e4e2c4d2457b11f4e0ec4cb58768d5e028a7
-size 35098331
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+size 35098337

chunked/d4-dock_021.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7faa37802a20>
-
+	func: <function _convert at 0x7f704344aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:24.991804
+⏰ Completed process in 0:22:12.446793

chunked/d4-dock_022.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:c66bf746022b3026b02ca949b53a668cfabe06dc7e2413fcd3a6382b636671e6
-size 33965782
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+size 33965762

chunked/d4-dock_022.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f5308876a20>
-
+	func: <function _convert at 0x7f202b73aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:03.134320
+⏰ Completed process in 0:22:11.257162

chunked/d4-dock_023.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:2bd86417cfa5802832b464a4f05f8589a84970359d9043214473f4cb45d2e39c
-size 35142170
+oid sha256:4ad2694e287ed2d0f0ecaebec63ff505252c966c21cd5d9d9cf386026bb3b2ed
+size 35142139

chunked/d4-dock_023.log

@@ -10,8 +10,8 @@ Failed to patch pandas - PandasTools will have limited functionality
 	prefix: None
 	to: ['id', 'smiles', 'scaffold', 'mwt', 'clogp', 'tpsa']
 	options: ['prefix=SCB-']
-	func: <function _convert at 0x7f25c8ebea20>
-
+	func: <function _convert at 0x7f7f05a4aa20>
+
 Error counts:
 	id: 0
 	smiles: 0
@@ -19,4 +19,4 @@ Error counts:
 	mwt: 0
 	clogp: 0
 	tpsa: 0
-⏰ Completed process in 0:22:46.552937
+⏰ Completed process in 0:22:53.553483

chunked/d4-dock_024.csv.gz

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
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-size 36066197
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+size 36066166