Natural language computational chemistry command line interface.

whitead, updated 🕥 2023-02-04 03:07:56


PyPI versiontests



sh 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

bibtex @article{hocky2022natural, 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}, year={2022}, 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


v0.6.0 2023-02-04 03:06:33

Added simple library interface

Release 0.5.2 2022-12-07 05:03:04

Fixed various bugs in engine selection and completion ends

Release 0.5.0 2022-12-05 21:57:41

  • Added local huggingface models
  • Added support for any text generation huggingface model

Release 0.4.0 2022-05-08 00:22:10

  • Added support for HuggingFace API - only incoder series model supported currently

Release 0.3.3 2022-04-29 18:26:08

  • Various prompt improvements

Release 0.3.0 2022-04-28 16:57:10

Added support for new [insert] token in completions.

Andrew White
GitHub Repository