Title: MolGraphIndices: Natural Product Chemical Space Analysis & Data Platform
Authors: G. Keerthi, Research Scholar, Department of Applied Mathematics, Sri Padmavati Mahila Visvavidyalayam, Tirupati, Andhra Pradesh, India
Email Id:gadhirajukeerthi@gmail.com
Initiative: Sponsored by PM USHA Project to the research scholars
Description: MolGraphIndices.com is a specialized research platform designed for the computation and analysis of molecular graph theory indices derived from chemical structures. It unites concepts from chemical graph theory and computational chemistry to provide an interactive environment for exploring both physicochemical and topological descriptors. The platform hosts calculated parameters such as pIC₅₀, logP, HBD, HBA, TPSA, Rotatable Bonds, Molecular Weight, Nodes, Edges, and a comprehensive suite of graph-theoretical indices including Zagreb (M₁, M₂), First and Second Multiple Zagreb, Hyper-Zagreb, Wiener, Harary, Gutman, Schultz, Spectral Radius, Graph Energy, Estrada Index, Laplacian Spectral Radius, Laplacian Energy, Zero-Order, First-Order (Randić), and Second-Order Connectivity indices. Users can query individual compounds by Common Name, NPID, IUPAC Name, or Canonical SMILES, or perform batch analysis via file upload, with outputs available in JSON, CSV, and PDF formats. Equipped with visualization tools, RESTAPI access for developers, MolGraphIndices.com serves as a permanent reference hub for QSAR researchers, mathematical chemists, and AI-driven molecular modelers, advancing the quantitative interpretation of molecular topology and bioactivity.
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