# Python helpers for chemiscope
This package contains Python code to help generate input files for the
[chemiscope](https://chemiscope.org) default visualizer, and integrate
chemiscope with jupyter notebooks.
## Installation
You should use pip to install this package:
```bash
pip install chemiscope
```
This installs both a `chemiscope-input` command line tool, and the `chemiscope`
package.
## Usage
To create a new chemiscope input file:
```python
import chemiscope
import ase.io
# read frames using ase
# frames can also be stk objets, e.g.
# frames = [stk.BuildingBlock(smiles="NCCN")]
frames = ase.io.read("structures.xyz", ":")
# add additional properties to display
properties = {
"<property name>": {
target: "atom",
values: [3, 4, 2, 8, 9, 10],
}
}
chemiscope.write_input("my-input.json.gz", frames=frames, properties=properties)
```
To display a chemiscope widget inside a jupyter notebook:
```python
import chemiscope
import ase.io
# read frames using ase
# frames can also be stk objets, e.g.
# frames = [stk.BuildingBlock(smiles="NCCN")]
frames = ase.io.read("structures.xyz", ":")
# add additional properties to display
properties = {
"<property name>": [3, 4, 2, 8, 9, 10],
}
chemiscope.show(frames=frames, properties=properties)
```
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