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Merge pull request #59 from xiaoruiDong/update_infra
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xiaoruiDong authored Sep 7, 2023
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9 changes: 6 additions & 3 deletions README.md
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Expand Up @@ -13,6 +13,12 @@ conda install -c xiaoruidong rdmc

For detailed APIs, please check the [documentation](https://rdmc.readthedocs.io).

## Demos
Feel free to check demos in the `ipython/`, some of them are also available on the Google Colab:
- [Generate Atom Map for Reactions](https://colab.research.google.com/drive/19opX3Sr4R24o9n8f1o4LMSqlVIwN83xk?usp=sharing)
- [Handle molecule from/to XYZ](https://colab.research.google.com/drive/1QbmdvUMQqByPBDQVW7xTlp2rXg9EJ2_J?usp=sharing)
- [Parse QM Results](https://colab.research.google.com/drive/1JnTzETOGE3R3Q_foOLsnFgeN883J36dl?usp=sharing)

## Requirements
* python
* numpy
Expand All @@ -24,6 +30,3 @@ For detailed APIs, please check the [documentation](https://rdmc.readthedocs.io)
* networkx
* matplotlib
* cclib

## Demos
Feel free to check demos in the `ipython/` to learn some basic use of RDMC repository

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