Update README.md

README.md

@@ -30,12 +30,12 @@ Each CSV file includes 36 columns describing various molecular attributes. A `sp
 
 ### Features
 
-* `inchi`: IUPAC International Chemical Identifier for the molecule.
+* `inchi`: International Chemical Identifier (InChi).
 * `inchikey`: Hashed version of the InChI string, used for indexing.
-* `selfies`: SELFIES representation of the molecule (robust molecular string encoding).
-* `smiles`: SMILES string (Simplified Molecular Input Line Entry System).
+* `selfies`: SELFIES (SELF-referencIng Embedded Strings) representation of the molecule.
+* `smiles`: SMILES (Simplified Molecular Input Line Entry System) representation of the molecule.
 * `smiles_scaffold`: Murcko scaffold representation extracted from the molecule.
-* `formula`: Molecular formula, computed using RDKit.
+* `formula`: Molecular formula.
 * `fingerprint_morgan`: Base64-encoded 2048-bit Morgan fingerprint (ECFP4) with chirality.
 * `num_atoms`: Number of heavy atoms (excluding hydrogens).
 * `num_atoms_all`: Total number of atoms (including hydrogens).
@@ -51,14 +51,14 @@ Each CSV file includes 36 columns describing various molecular attributes. A `sp
 * `physchem_h_donors`: Number of hydrogen bond donors.
 * `physchem_rotatable_bonds`: Number of rotatable bonds.
 * `physchem_fraction_csp3`: Fraction of sp3-hybridized carbon atoms.
-* `mass_spectrum_nist`: Mass spectrum data sourced from the NIST Chemistry WebBook, encoded in JCAMP-DX format as a string. Includes metadata, units, and a peak table in the format `m/z,intensity` (e.g., `43,9999 44,290 45,30`).
+* `mass_spectrum_nist`: Mass spectrum data sourced from the NIST Chemistry WebBook, encoded in JCAMP-DX format as a string. Includes metadata, units, and a peak table.
 * `complex_ma_score`: Molecular Assembly Index score (pathway complexity).
 * `complex_ma_runtime`: Wall-clock runtime (in seconds) to compute MA score.
 * `complex_bertz_score`: Bertz/Hendrickson/Ihlenfeldt (BHI) complexity score.
 * `complex_bertz_runtime`: Wall-clock runtime (in seconds) to compute BHI score.
 * `complex_boettcher_score`: Böttcher complexity score, based on atom environments.
 * `complex_boettcher_runtime`: Wall-clock runtime (in seconds) to compute Böttcher score.
-* `synth_sa_score`: Synthetic accessibility score, lower is easier to synthesize.
+* `synth_sa_score`: Synthetic accessibility score (SAScore)
 * `meta_cas_number`: CAS Registry Number, if available.
 * `meta_names`: Common names or synonyms for the molecule.
 * `meta_iupac_name`: IUPAC name for the molecule.