@datagrok-libraries/bio 3.3.0 → 3.3.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/package.json +1 -1
- package/src/rdkit-api.d.ts +63 -0
- package/src/rdkit-api.d.ts.map +1 -0
- package/src/rdkit-api.js +2 -0
package/package.json
CHANGED
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@@ -0,0 +1,63 @@
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1
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export interface RDModule {
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get_mol(molString: string, options?: string): RDMol;
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3
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get_qmol(smarts: string): RDMol;
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4
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get_inchikey_for_inchi(input: string): string;
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5
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version(): string;
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6
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prefer_coordgen(prefer: boolean): void;
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}
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8
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export interface RDMol {
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d_defaultWidth: number;
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10
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d_default_Height: number;
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11
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get_smiles(): string;
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12
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get_cxsmiles(): string;
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get_smarts(): string;
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get_cxsmarts(): string;
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15
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get_molblock(): string;
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16
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get_v3Kmolblock(): string;
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17
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get_inchi(): string;
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get_json(): string;
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get_svg(width?: number, height?: number): string;
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20
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get_svg_with_highlightes(details: string): string;
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21
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get_substruct_match(qmol: RDMol): string;
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get_substruct_matches(qmol: RDMol): string;
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get_descriptors(): string;
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24
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get_morgan_fp(radius?: number, len?: number): string;
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get_morgan_fp_as_uint8array(radius?: number, len?: number): Uint8Array;
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26
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get_pattern_fp(len?: number): string;
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27
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get_pattern_fp_as_uint8array(len?: number): Uint8Array;
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28
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condense_abbreviations(maxCoverage?: number, useLinkers?: boolean): string;
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29
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condense_abbreviations_from_defs(definitions: string, maxCoverage: number, areLinkers: boolean): string;
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generate_aligned_coords(template: RDMol, useCoordGen?: boolean, allowOptionalAttachments?: boolean, acceptFailure?: boolean): string;
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31
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draw_to_canvas_with_offset(canvas: HTMLCanvasElement, offsetX: number, offsetY: number, width: number, height: number): string;
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draw_to_canvas(canvas: HTMLCanvasElement, width: number, height: number): string;
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draw_to_canvas_with_highlights(canvas: HTMLCanvasElement, details: string): string;
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get_morgan_fp_as_uint8array(radius: number, fplen: number): Uint8Array;
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is_valid(): boolean;
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has_coords(): boolean;
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get_stereo_tags(): string;
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get_aromatic_form(): string;
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get_kekule_from(): string;
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get_new_coords(useCoordGen?: boolean): string;
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set_new_coords(useCoordGen?: boolean): boolean;
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remove_hs(): string;
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add_hs(): string;
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normalize_depiction(): void;
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straighten_depiction(): void;
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compute_hash(): string;
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/** Reclaims the memory used for that molecule. */
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delete(): void;
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}
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export interface SubstructLibrary {
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d_num_bits: number;
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d_defaultNumBits: number;
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d_defaultUseChirality: boolean;
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d_defaultNumThreads: number;
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d_defaultMaxResults: number;
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add_mol(mol: RDMol): number;
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add_smiles(smiles: string): number;
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add_trusted_smiles(smiles: string): number;
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get_mol(i: number): RDMol;
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get_matches(qmol: RDMol, useChirality?: boolean, numThreads?: number, maxResults?: number): string;
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count_matches(qmol: RDMol, useChirality?: boolean, numThreads?: number): number;
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}
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//# sourceMappingURL=rdkit-api.d.ts.map
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@@ -0,0 +1 @@
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1
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package/src/rdkit-api.js
ADDED
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@@ -0,0 +1,2 @@
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export {};
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