├── .gitignore ├── LICENSE ├── README.md ├── autots ├── __init__.py ├── molecule.py ├── mutation.py └── utils.py ├── example.py ├── examples └── diels-alder.xyz ├── make100.py └── mutations ├── cn.xyz ├── cooh.xyz ├── nh2.xyz └── oh.xyz /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/README.md -------------------------------------------------------------------------------- /autots/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/autots/__init__.py -------------------------------------------------------------------------------- /autots/molecule.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/autots/molecule.py -------------------------------------------------------------------------------- /autots/mutation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/autots/mutation.py -------------------------------------------------------------------------------- /autots/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/autots/utils.py -------------------------------------------------------------------------------- /example.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/example.py -------------------------------------------------------------------------------- /examples/diels-alder.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/examples/diels-alder.xyz -------------------------------------------------------------------------------- /make100.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/make100.py -------------------------------------------------------------------------------- /mutations/cn.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/mutations/cn.xyz -------------------------------------------------------------------------------- /mutations/cooh.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/mutations/cooh.xyz -------------------------------------------------------------------------------- /mutations/nh2.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/mutations/nh2.xyz -------------------------------------------------------------------------------- /mutations/oh.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/andersx/auto-ts/HEAD/mutations/oh.xyz --------------------------------------------------------------------------------