| ... | ... | @@ -25,7 +25,7 @@ To install the `chemicalchecker` package, simply do: |
|
|
|
|
|
|
|
Let's get started by simply fetching 2D chemical information for a molecule of interest.
|
|
|
|
|
|
|
|
```
|
|
|
|
```python
|
|
|
|
import chemicalchecker as cc
|
|
|
|
|
|
|
|
ik = "RZVAJINKPMORJF-UHFFFAOYSA-N"
|
| ... | ... | @@ -35,7 +35,7 @@ cc.get(inchikey = ik, dataset = "A1.001", type = "sign1") |
|
|
|
|
|
|
|
To directly extract the exemplary signature, we may simply do:
|
|
|
|
|
|
|
|
```
|
|
|
|
```python
|
|
|
|
cc.get(inchikey = "ik", dataset = "A1", type = "sign1")
|
|
|
|
```
|
|
|
|
|
|
|
\ No newline at end of file |
