MolCart

MolCart Chemical Cartridge, developed by Molsoft L.L.C., is an enterprise-grade chemical management system designed to store, search, and analyze large compound libraries. Built on the freely available MySQL relational database engine, MolCart eliminates the need for costly proprietary database systems and imposes no restrictions on the number of users. It is suitable for organizations of any size that need to manage compound databases at scale using powerful cheminformatic tools.

MolCart integrates seamlessly with ICM cheminformatic tools and can be deployed on Linux, Windows, or Mac environments running a MySQL server. It is well-suited for medicinal chemists, cheminformaticians, and research organizations seeking a flexible, cost-effective solution for chemical data management.

Key Features

• MySQL-based architecture: Leverages the free MySQL relational database, removing dependency on expensive commercial database systems.
• Enterprise-wide compound management: Supports compound databases of any size for storage, analysis, and search.
• Flexible database administration: Includes tools for managing databases, tables, users, and access privileges.
• Unrestricted user access: No per-user licensing limitations, enabling organization-wide deployment.

Data Mining and Search Capabilities

• Chemical substructure and similarity search: Supports searching using SMILES and SMARTS patterns, fingerprint similarity, combined similarity/substructure searches, and exact match queries.
• Full-text and numerical search: Enables keyword-based searching across text fields as well as filtering by numerical data.
• Advanced chemical query filters: Full support for query filters including element type, aromaticity, aliphatic/non-carbon atoms, halogens, ring membership, ring size, charge, isotope, hybridization state, connectivity, and attachment point definitions.
• Molecular property filters: Apply any number of property-based filters such as molecular weight, LogP, and other calculated descriptors.
• Property column addition: Add new columns containing computed molecular properties directly into the database.
• Non-redundant dataset creation: Generate unique, deduplicated datasets from multiple chemical tables.
• Target-specific library development: Build focused compound libraries tailored to specific biological targets.

MolCart Compounds

• Molsoft also offers MolCart Compounds, an up-to-date collection of vendor chemical databases that can be easily integrated into the MolCart Chemical Cartridge, providing ready-to-use compound data for immediate searching and analysis.

System Requirements and Optimization

• Requires MySQL 3.23 or higher (version 4.xx recommended) and Linux 2.4 or higher (compatible with modern RedHat, Fedora, or SuSE distributions).
• Minimum 1 GB of RAM; 2 GB or more is recommended for datasets exceeding one million compounds.
• Fast SCSI drives are recommended for large dataset performance.
• For maximum performance, Molsoft recommends running MolCart on a dedicated machine and using the my-large.cnf or my-huge.cnf MySQL configuration files.