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 the implementation of this technology (still under development).

If you are looking for the "MOLeculAR structure annoTator", that package is now available on NPM as MolArt.

Project Overview

The core of Mol* currently consists of these modules (see under src/):

• 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-model-formats Data format parsers for mol-model.
• mol-model-props Common "custom properties".
• mol-script A scriting language for creating representations/scenes and querying (includes the MolQL query language).
• mol-geo Creating (molecular) geometries.
• mol-theme Theming for structure, volume and shape representations.
• mol-repr Molecular representations for structures, volumes and shapes.
• mol-gl A wrapper around WebGL.
• mol-canvas3d A low level 3d view component. Uses mol-geo to generate geometries.
• mol-state State representation tree with state saving and automatic updates.
• mol-app Components for builduing UIs.
• mol-plugin Allow to define modular Mol* plugin instances utilizing mol-state and mol-canvas3d.
• mol-util Useful things that do not fit elsewhere.

Moreover, the project contains the imlementation of servers, including

• servers/model A tool for accessing coordinate and annotation data of molecular structures.
• servers/volume A tool for accessing volumetric experimental data related to molecular structures.

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

Build with debug mode enabled:

DEBUG=molstar npm run watch

Build for production:

NODE_ENV=production npm run build

Run

If not installed previously:

npm install -g http-server

...or a similar solution.

From the root of the project:

http-server -p PORT-NUMBER

and navigate to build/viewer

Code generation

CIF schemas Install CIFTools npm install ciftools -g

cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/mmcif.ts -p mmCIF
cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/ccd.ts -p CCD
cifschema -mip ../../../../mol-data -o src/mol-io/reader/cif/schema/bird.ts -p BIRD

GraphQL schemas

node data/rcsb-graphql/codegen.js

Other scripts

Create chem comp bond table

export NODE_PATH="lib"; node --max-old-space-size=4096 lib/apps/chem-comp-bond/create-table.js build/data/ccb.bcif -b

Test model server

export NODE_PATH="lib"; node build/src/servers/model/test.js

State Transformer Docs

export NODE_PATH="lib"; node build/state-docs

Convert any CIF to BinaryCIF

node build/model-server/preprocess -i file.cif -ob file.bcif

To see all available commands, use node build/model-server/preprocess -h.

Development

Intallation

If node complains about a missine acorn peer dependency, run the following commands

npm update acorn --depth 20
npm dedupe

Editor

To get syntax highlighting for shader and graphql files add the following to Visual Code's settings files and make sure relevant extanesions are installed in the editor.

"files.associations": {
    "*.glsl.ts": "glsl",
    "*.frag.ts": "glsl",
    "*.vert.ts": "glsl",
    "*.gql.ts": "graphql"
},

Publish

Prerelease

npm version prerelease # asumes the current version ends with '-dev.X'
npm publish --tag next

Release

npm version 0.X.0 # provide valid semver string
npm publish

Deploy

npm run test
npm run build
node ./scripts/deploy.js # currently updates the viewer on molstar.org/viewer

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.

Funding

Funding sources include but are not limited to:

• RCSB PDB funding by a grant [DBI-1338415; PI: SK Burley] from the NSF, the NIH, and the US DoE
• PDBe, EMBL-EBI
• CEITEC