TmMolStar

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-task Computation abstraction with progress tracking and cancellation support.
• mol-data Collections (integer based sets, interface 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. Support for common coordinate, experimental/map, and annotation data formats.
• mol-model Data structures and algorithms (such as querying) for representing molecular data (including coordinate, experimental/map, and annotation data).
• mol-ql Mapping of mol-model to the MolQL query language spec.
• mol-util Useful 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
• MMTF
• 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.