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MolSys-AI

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About
Showcase
User Guide
Developer guide
API documentation
MolSys-AI

GitHub

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Introduction

Introduction
Fork MolSysMT
Reporting bugs and proposals
Development Environment Setup Guide
Contributing: Development Environment with Devcontainers
Dependency Management Architecture
Element Queries and Native Rebuild
MolSysBuilder
Declarative Serialization Forms

New form

Adding a new form

Heavy trajectories

Heavy trajectory infrastructure

Performance & Benchmarking

Performance & Benchmarking

Warnings

MolSysMT Warning Catalog (via smonitor)
MolSysMT Diagnostics and Logging (via smonitor)
SMonitor integration

Tests

Testing

Documentation

API documentation guidelines
- Docstrings
- Doctests
Documentation for the web
- MyST in MolSysMT documentation
- References and Cross-links in Documentation

Developer guide
Introduction

Introduction#

Intro#

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© 2026, Liliana M. Moreno Vargas, Diego Prada Gracia and contributors | UIBCDF Lab at the Federico Gómez Children’s Hospital of Mexico
MolSysMT is an open source project shared under an MIT license

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