• general, non-opinionated library for reading and writing molecular structure related file formats
• extending on the ideas of the CIFTools.js library

Module Overview

• mol-task Computation abstraction with progress tracking and cancellation support.
• mol-data Collections (integer based sets, inteface to columns/tables, etc.)
• mol-math Math related (loosely) algorithms and data structures.
• mol-io Parsing library. Each format is parsed into an interface that corresponds to the data stored by it.
• mol-model Data structures and algorithms (such as querying) for representing molecular data.
• mol-ql Mapping of mol-model to the MolQL query language spec.
• mol-util Useful things that do not fit elsewhere.

Building & Running

Build:

npm install
npm run build

Build automatically on file save:

npm run watch

Bundle with rollup (UMD and ES6)

npm run bundle

Make distribution files

npm run dist

Build everything above

npm run-script build && npm run-script bundle && npm run-script dist

Example script

Build

npm run script

Run

node ./build/js/script.js

TODO

• write about unittest (AR)