Dataset for: A molecular descriptor dataset of 33,715 small molecules based on an operator-based descriptor framework

Information for Molecular Descriptors Dataset ## Dataset OverviewThis dataset contains calculated molecular descriptors for a diverse set of chemical compounds, provided as supplementary material for the accompanying research paper. * **File Name:** descriptors.txt (or as named in the archive)* **File Size:** 215,904,104 bytes (~205.9 MB)* **Format:** Tab-separated values (.txt / .tsv)* **Number of Rows:** 33,716 (1 Header Row + 33,715 Molecule Rows)* **Number of Columns:** 721 (1 'smiles' column + 720 Molecular Descriptor columns) --- ## Data Structure and Organization The file is organized in a tabular format where columns are separated by horizontal tabs (\t) and rows are separated by newlines. 1. **First Column (smiles):** Contains the Simplified Molecular-Input Line-Entry System (SMILES) string representing the 3D structural topography or constitutional matrix of each molecule.2. **Subsequent Columns (720 Descriptors):** Numerical values representing computed molecular descriptors. ### Nomenclature and Coding Matrix of DescriptorsThe column headers follow a strict, systematic alphanumeric structural code reflecting the underlying mathematical or physical modeling approach: * **Character 1: Property/Operator Type** * `I` : Interaction / Integral / Intrinsic property index * `R` : Radial / Geometric / Distance-based index * `L` : Linear / Topo-structural / Chain-based index * **Character 2: Structural/Topology Focus** * `N` : Nucleus / Core-centric matrix * `M` : Molecular / Total-molecule property * `I` : Internal / Inter-atomic matrix * `J` : Join / Edge / Boundary connectivity index * `E` : Electronic / Charge distribution index * `F` : Fragmental / Functional-group centric * **Character 3: Basis Function / Weighting Factor** * `E` : Electronegativity / Electronic-scale weighting * `U` : Unweighted / Topological variant * `D` : Dispersion / Mass-dependent / Van der Waals weighting * `P` : Polarizability / Refractivity-scale weighting * **Character 4: State / Matrix Transformation Group** * `T` : Total structural invariant descriptor family * **Character 5: Phase / Configuration Space Sub-type** * `A`, `B`, `C`, `D`, `E`, `F`, `G` : Represent distinct geometric, spatial conformations, or hyper-parametric subsets evaluated across the molecular data space. #### Systematic Sequence Example:The descriptors cycle systematically through blocks of 18 combinations per spatial sub-type (from `A` to `G`):`INETA`, `RNETA`, `LNETA`, `IMETA`, `RMETA`, `LMETA`, `IIETA`, `RIETA`, `LIETA`, `IJETA`, `RJETA`, `LJETA`, `IEETA`, `REETA`, `LEETA`, `IFETA`, `RFETA`, `LFETA` ... up to ... `LFPUG`. --- ## Technical Specifications for Data ParsingTo read this file efficiently using standard data analytics libraries, you can utilize the following snippets: ### Python (Pandas)```pythonimport pandas as pd # Load the dataset efficientlydf = pd.read_csv('descriptors.txt', sep='\t')print(f"Loaded {df.shape[0]} molecules and {df.shape[1] - 1} descriptors.")