Chem-Parser is an intuitive and efficient utility designed to streamline the data curation process for QSAR (Quantitative Structure–Activity Relationship) modeling and cheminformatics workflows. This versatile tool allows users to draw chemical structures, parse multiple SMILES strings, and automatically populate a structured table with associated compound names and custom-defined value tags such as biological activity or physicochemical properties.

By enabling rapid structure-to-data mapping, Chem-Parser significantly reduces manual effort in dataset preparation, ensuring consistency and accuracy across large compound libraries. Whether you're building predictive models or managing compound repositories, Chem-Parser offers a user-friendly interface and high-throughput parsing capability that makes it an indispensable addition to any researcher's toolkit.

A must-have tool for computational chemists, medicinal chemists, and data scientists involved in drug discovery and molecular

Features

  • Molecule Sketcher
  • 3D UFF-optimized SDF Generation
  • .SMI, .XLSX and .CSV conversion
  • Fast Data Curation with SMILES and Name, Value Header TAG
  • MOL2, PDBQT Generation with Forcefield Optimization and Protonation state
  • Y-Label Processing ( MIN-MAX, STD scalar, LOG, pIC50nm and mm )
  • Image to SMILES

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License

GNU Library or Lesser General Public License version 3.0 (LGPLv3)

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Additional Project Details

Operating Systems

Windows

Registered

2025-06-19