ketcher-rails

ketcher-rails provides chemical structure editing and management for synthesis planning by integrating Ketcher v1 editor functionality with Rails server actions to support template storage, reaction template generation, coordinative bond representation, molecule-based calculations, and retrieval of identifiers from external databases.

Key Features:

• Template Storage and Management: Stores and manages structure templates to support planning and processing of solid-phase synthesis.
• Symbol Utilization for Synthesis Planning: Includes synthesis-specific symbols for planning and representing steps in solid-phase synthesis.
• Coordination Bond Drawing Tools: Supports drawing coordinative bonds for representation of organometallic and coordination compounds.
• Integration with ELN Applications: Provides integration points for Electronic Lab Notebook (ELN) applications to incorporate structure data and templates.
• Data Retrieval and Information Management: Retrieves identifiers and structure-related information from external databases.
• Molecule-Based Analytical Calculations: Performs molecule-based calculations to derive analytical values and molecular properties.
• Reaction Template Generation: Generates molecular structures within reaction templates for reaction visualization and planning.
• Synthesis Plan Development: Generates detailed synthesis plans to assist design and execution of synthetic pathways.

Scientific Applications:

• Organic Synthesis: Supports design, representation, and planning of organic synthesis routes using reaction templates and synthesis plans.
• Organometallic Chemistry: Enables representation of organometallic compounds including coordinative bonds and organometallic-specific templates.
• Materials Science: Facilitates structure representation and synthesis planning relevant to materials synthesis.
• Solid-Phase Synthesis: Supports planning and processing of solid-phase synthesis through template management and synthesis-specific symbols.

Methodology:

Integration of Ketcher v1 editor functionalities with Rails-based server actions.