sdf-parser/lib/util/getMolecule.d.ts

SDF parser

import type { Molecule } from '../parse.ts';
/**
 * Internal per-label tracking information used during parsing.
 */
export interface LabelInfo {
    /** Number of molecules that contain this label. */
    counter: number;
    /**
     * Whether all seen values for this label are numeric.
     * Starts as `true` when `dynamicTyping` is enabled.
     */
    isNumeric: boolean;
    /** Whether this label is included in molecule output (not excluded). */
    keep: boolean;
    /** Minimum numeric value (set after all molecules are parsed). */
    minValue?: number;
    /** Maximum numeric value (set after all molecules are parsed). */
    maxValue?: number;
    /** Whether every molecule in the result contains this label. Set after parsing. */
    always?: boolean;
    /** Optional modifier function applied to the raw string value. */
    modifier?: (value: string) => unknown;
    /** Optional callback stored for this label (for statistics). */
    forEach?: (value: unknown) => void;
}
/** Options consumed by {@link getMolecule} (a resolved subset of ParseOptions). */
export interface GetMoleculeOptions {
    eol: string;
    dynamicTyping: boolean;
    include?: string[];
    exclude?: string[];
    modifiers: Record<string, (value: string) => unknown>;
    forEach: Record<string, (value: unknown) => void>;
}
/**
 * Parse a single SDF entry string into a molecule object.
 * @param sdfPart - A single SDF record (everything before the `$$$$` line).
 * @param labels - Shared label tracking object, mutated in place.
 * @param currentLabels - Array to collect label names found in this entry.
 * @param options - Resolved parse options.
 * @returns The molecule object, or `undefined` if the entry is too short.
 */
export declare function getMolecule(sdfPart: string, labels: Record<string, LabelInfo>, currentLabels: string[], options: GetMoleculeOptions): Molecule | undefined;
//# sourceMappingURL=getMolecule.d.ts.map