MolSysSuite is the molecular modeling ecosystem and a first-class component of the MolI platform. Its components provide molecular-system representation, interoperability, computation, analysis, and visualization, supported by reusable scientific Python libraries and developer tools.
Coverage measures devtools/scripts in the parent process of the existing
Linux/Python 3.13 test lane. Child process
coverage is not combined. The badge shows the last accepted main report and
can lag lightweight or [skip ci] pushes; it does not establish coverage of later
commits or scientific consumer suites. See the coverage reporting contract.
MolI Platform Architecture 1.0 defines the platform umbrella and its cross-component contracts. MolI governs MolSysSuite as a platform component.
MolSysSuite has delegated internal governance: this repository is the normative owner of its members' engineering and modeling policies, registry, admission, rollouts and collective validation.
MolI
└── MolSysSuite MolI component
│
├── owns member engineering baseline
├── owns modeling-domain governance
│
├── MolSysMT
├── MolSysViewer
├── TopoMT
├── PharmacophoreMT
├── ElastNetMT
├── DockingMT
├── ...
└── MolSys-AI
A MolSysSuite member follows MolSysSuite member governance + repository-local rules. MolSysSuite as a unit remains bound by its platform contracts with MolI.
The authoritative member registry is suite.toml. Registration does not imply a stable public API.
| Component | Role | Contribution |
|---|---|---|
| MolSysMT | Scientific component | Molecular-system representation and interoperability |
| MolSysViewer | Scientific component | Interactive molecular visualization |
| TopoMT | Scientific component | Molecular topography |
| PharmacophoreMT | Scientific component | Pharmacophore modeling |
| ElastNetMT | Scientific component | Elastic-network modeling |
| DockingMT | Scientific component | Molecular docking workflows |
| PeptideMT | Scientific component (primary, incubating) | Peptide design and attributable functional evaluation; first implementation pending qualification |
| SMonitor | Support library | Structured diagnostics and telemetry |
| ArgDigest | Support library | Argument validation and normalization |
| DepDigest | Support library | Optional-dependency management |
| PyUnitWizard | Support library | Interoperable physical units |
| Ackredit | Support library | Scientific attribution and citation support |
| OpenCASTp | Support library (auxiliary, incubating) | Independent local CASTp numerical reconstruction in development |
| Pytest Receptor | Developer tool | Compact pytest evidence reports |
| GH Run Receptor | Developer tool | GitHub Actions run inspection |
| Lindelint | Developer tool (auxiliary) | Interpolation support developed for ElastNetMT |
| MolSys-AI | Specialist subsystem | AI subsystem specialized in understanding and operating MolSysSuite |
The stable member Python baseline, transitions and admission state are recorded in suite.toml and decided by MolSysSuite.
Shared modeling-domain work is proposed and tracked in the MolSysSuite issue board. Component-local implementation remains in the owning repository. Contracts between MolSysSuite as a component and other MolI components belong to MolI governance.
The devguide/ records suite-domain decisions, rollout state, collective evidence, and long-lived technical guidance. MOLSYSSUITE_GUIDE.md is synchronized into members.
suite.toml and the MolSysSuite policies are the source of member rules. Values may initially match MolI's direct-component policies; changing a MolI policy does not silently change a member rule.
Choose the components you need from the registered list and follow their own installation instructions. Every component and independently useful tool retains its individual installation and use route.
Optional joint installation is being prepared as two dependency-only Conda
bundles: molsyssuite initially for MolSysMT and MolSysViewer, and
molsyssuite-dev for a development dependency base. Neither bundle is required
to use a component or tool. First-package version, dependency and validation-matrix
review awaits both MolSysMT 1.0 and MolSysViewer 1.0; see
the scope and preparation instructions.
For opt-in development with Python 3.14 and local component checkouts, see the central Conda environment recipe and editable-install guide. This environment is not a suite-wide Python 3.14 support claim.