Skip to content
/ nlcc Public

Natural language computational chemistry command line interface.

Notifications You must be signed in to change notification settings


Folders and files

Last commit message
Last commit date

Latest commit


Repository files navigation


PyPI versiontests



pip install nlcc

You must have either an OpenAI Codex key or HuggingFace API key (minimum plan level is Community Pro). Make sure they are set via export OPENAI_API_KEY=<your key here> or export HUGGINGFACE_API_KEY=<your key here> then nlcc


Please cite our preprint

  title={Natural language processing models that automate programming will transform chemistry research and teaching},
  author={Hocky, Glen M and White, Andrew D},
  journal={Digital Discovery},
  publisher={Royal Society of Chemistry}

key bindings

  • ctrl-w copy to clipboard (Note, you may need to install xsel on linux)
  • ctrl-q help
  • ctrl-o reset context
  • ctrl-z execute python code
  • ctrl-t adjust temperature
  • ctrl-u status
  • ctrl-c quit
  • ctrl-x write to file (same output as copy to clipboard)
  • ctrl-l load from file
  • ctrl-n update number of code responses
  • ctrl-down Enter multiline. escape-enter to enter prompt or ctrl-down to leave
  • [insert] Add this to your multiline prompt to have completion inserted in a specific location