Automating Workflows in FX ChemStruct: Scripts, Plugins, and Best Practices

FX ChemStruct: A Complete Guide to Features & Workflow### Overview

FX ChemStruct is a molecular drawing and cheminformatics tool designed for chemists, educators, and researchers to create, edit, visualize, and analyze chemical structures. This guide walks through the major features, typical workflows, customization options, integration points, and practical tips for getting the most out of FX ChemStruct.

Key Features

• Intuitive structure drawing: drag-and-drop atom placement, bond tools (single, double, triple, aromatic), ring templates, and stereochemistry controls.
• Advanced templates and fragments: pre-built functional groups, protecting groups, ions, and heterocycles for fast assembly.
• Reaction and mechanism tools: draw reaction arrows, map atoms, add reagents/conditions, and export reaction schemes.
• 3D visualization and conformer generation: view 3D geometries, generate low-energy conformers, and rotate/zoom with real-time rendering.
• Property predictions: compute molecular weight, formula, logP, pKa estimates, polar surface area, and other descriptors.
• Integration and export: supports SMILES, InChI, MOL/SDF, CML, and common image formats (PNG, SVG). Plugin APIs for LIMS and ELN integration.
• Scripting and automation: built-in scripting console (Python/JS) to automate repetitive tasks, batch-convert files, or run descriptor calculations.
• Collaboration features: shareable project files, annotation layers, and exportable reports for team review.
• Accessibility and customization: configurable keyboard shortcuts, color themes, and scalable UI for presentations or posters.

Installation and System Requirements

FX ChemStruct provides installers for Windows, macOS, and Linux. Minimum recommended specs typically include:

• 8 GB RAM (16+ GB for large datasets)
• Multi-core CPU
• GPU recommended for accelerated 3D rendering
• 500 MB–2 GB disk space depending on optional libraries

Installers include options for standalone use or enterprise deployment with centralized licensing and user management.

Getting Started: Basic Workflow

1. Create a new document and select canvas size (default molecular sketch).
2. Use ring templates or atom/bond tools to build the scaffold. Click to place atoms; drag to create bonds.
3. Assign stereochemistry using wedge/hash bond tools or the stereocenter inspector.
4. Add charges, isotope labels, and explicit hydrogens as needed.
5. Use the clean/optimize tool to tidy bond lengths and angles for a cleaner depiction.
6. Save/export in desired format (SMILES for compact storage; MOL for preserving 2D coordinates).

Reaction Drawing and Mechanisms

• Create reagents and reaction arrows with conditions text boxes.
• Atom mapping tool automatically maps atoms between reactants and products; manual adjustments possible.
• Reaction balancing and stoichiometry helpers estimate theoretical yields when quantities are provided.
• Export reaction schemes as SVG for publication figures or as RXN/MOL files for cheminformatics pipelines.

3D Generation and Analysis

• Convert 2D structures to 3D using the built-in conformer generator.
• Options for force fields (MMFF94, UFF)