Mol*
The goal of Mol* (/'mol-star/) is to provide a technology stack that will serve as basis for the next-generation data delivery and analysis tools for macromolecular structure data. This is a collaboration between PDBe and RCSB PDB teams and the development will be open source and available to anyone who wants to use it for developing visualisation tools for macromolecular structure data available from PDB and other institutions.
This particular project is a prototype implementation of this technology (still under development).
Project Overview
The core of Mol* currently consists of these modules:
-
mol-taskComputation abstraction with progress tracking and cancellation support. -
mol-dataCollections (integer based sets, interface to columns/tables, etc.) -
mol-mathMath related (loosely) algorithms and data structures. -
mol-ioParsing library. Each format is parsed into an interface that corresponds to the data stored by it. Support for common coordinate, experimental/map, and annotation data formats. -
mol-modelData structures and algorithms (such as querying) for representing molecular data (including coordinate, experimental/map, and annotation data). -
mol-qlMapping ofmol-modelto the MolQL query language spec. -
mol-utilUseful things that do not fit elsewhere.
The project also contains performance tests (perf-tests), examples, and basic proof of concept apps (CIF to BinaryCIF converter and JSON domain annotation to CIF converter).
Previous Work
This project builds on experience from previous solutions:
- LiteMol Suite
- WebChemistry
- NGL Viewer
- MolQL
- PDB Component Library
- And many others (list will be continuously expanded).
Building & Running
Build:
npm install npm run build
Build automatically on file save:
npm run watch
Run test script from src/script.ts
npm run script
Contributing
Just open an issue or make a pull request. All contributions are welcome.
Roadmap
Continually develop this prototype project. As individual modules become stable, make them into standalone libraries.