Commit
·
abb3705
1
Parent(s):
1d9bcb4
Update README.md
Browse files
README.md
CHANGED
|
@@ -44,3 +44,35 @@ dataset_info:
|
|
| 44 |
download_size: 34998665406
|
| 45 |
dataset_size: 151490924448
|
| 46 |
---
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 44 |
download_size: 34998665406
|
| 45 |
dataset_size: 151490924448
|
| 46 |
---
|
| 47 |
+
|
| 48 |
+
# smiles-transformers dataset
|
| 49 |
+
|
| 50 |
+
TODO: Add references to the datasets we curated
|
| 51 |
+
|
| 52 |
+
## dataset features
|
| 53 |
+
|
| 54 |
+
- name: text
|
| 55 |
+
- Molecule SMILES : string
|
| 56 |
+
- name: formula
|
| 57 |
+
- Molecular formula : string
|
| 58 |
+
- name: NumHDonors
|
| 59 |
+
- Number of hidrogen bond donors : int
|
| 60 |
+
- name: NumHAcceptors
|
| 61 |
+
- Number of hidrogen bond acceptors : int
|
| 62 |
+
- name: MolLogP
|
| 63 |
+
- Wildman-Crippen LogP : float
|
| 64 |
+
- name: NumHeteroatoms
|
| 65 |
+
- Number of hetero atoms: int
|
| 66 |
+
- name: RingCount
|
| 67 |
+
- Number of rings : int
|
| 68 |
+
- name: NumRotatableBonds
|
| 69 |
+
- Number of rotable bonds : int
|
| 70 |
+
- name: NumAromaticBonds
|
| 71 |
+
- Number of aromatic bonds : int
|
| 72 |
+
- name: NumAcidGroups
|
| 73 |
+
- Number of acid groups : int
|
| 74 |
+
- name: NumBasicGroups
|
| 75 |
+
- Number of basic groups : int
|
| 76 |
+
- name: Apol
|
| 77 |
+
|
| 78 |
+
## citation information
|