|
|
--- |
|
|
license: mit |
|
|
--- |
|
|
|
|
|
## 1. NMRBank data (225809) |
|
|
|
|
|
We batch processed 380,220 NMR segments using NMRExtractor. After removing entries with empty 13C NMR chemical shifts, we obtained about 260,000 entries. Further filtering out entries with empty IUPAC names and NMR chemical shifts resulted in 225,809 entries. |
|
|
|
|
|
- ```NMRBank_data_225809.zip``` |
|
|
|
|
|
## 2. NMRBank data with SMILES (156621) |
|
|
|
|
|
To normalize these data, we converted IUPAC names to SMILES using ChemDraw and OPSIN, successfully converting 156,621 entries. We then normalized SMILES using RDKit. |
|
|
|
|
|
- ```NMRBank_data_with_SMILES_156621_in_225809.zip``` |
|
|
|
|
|
We have normalized the dataset based on standardized SMILES strings. The total number of unique SMILES strings is 149,135. |
|
|
- ```NMRBank_data_with_unique_SMILES_149135_in_156621.zip``` |
|
|
|
|
|
For the highest confidence interval (0.6–1), the number of unique SMILES records is 123,174. |
|
|
- ```NMRBank_data_with_unique_SMILES_and_confidence_greater_than_0.6_123174_in_149135.zip``` |
|
|
|
|
|
For the highest confidence interval (0.8–1), the number of unique SMILES records is 91,707. |
|
|
- ```NMRBank_data_with_unique_SMILES_and_confidence_greater_than_0.8_91707_in_149135.zip``` |
|
|
|
|
|
## 3. NMRBank dataset in json format |
|
|
|
|
|
We also provide the NMRBank dataset in JSON format for convenient access and easy viewing. |
|
|
|
|
|
- ```NMRBank_json_format\NMRBank_data_225809_json_format.zip``` |
|
|
- ```NMRBank_json_format\NMRBank_json_format\NMRBank_data_with_SMILES_156621_in_225809_json_format.zip``` |
|
|
- ```NMRBank_json_format\NMRBank_data_with_unique_SMILES_149135_in_156621_json_format.zip``` |
|
|
- ```NMRBank_json_format\NMRBank_data_with_unique_SMILES_and_confidence_greater_than_0.6_123174_in_149135_json_format.zip``` |
|
|
- ```NMRBank_json_format\NMRBank_data_with_unique_SMILES_and_confidence_greater_than_0.8_91707_in_149135_json_format.zip``` |
|
|
|
|
|
## 4. NMRBank dataset reading and viewing |
|
|
|
|
|
### Read csv file |
|
|
```python |
|
|
import pandas as pd |
|
|
# Reading csv Files |
|
|
df = pd.read_csv(r"NMRBank_data_225809.csv", encoding="utf-8") |
|
|
df |
|
|
``` |
|
|
|
|
|
### Read json file |
|
|
```python |
|
|
import pandas as pd |
|
|
# Reading json Files |
|
|
df = pd.read_json(r"NMRBank_data_225809.json", orient="records", lines=True) |
|
|
df |
|
|
``` |
