openchemlib 9.16.1 → 9.18.0
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/dist/openchemlib.d.ts +20 -3
- package/dist/openchemlib.debug.js +1454 -1200
- package/dist/openchemlib.js +11 -11
- package/package.json +1 -1
package/dist/openchemlib.d.ts
CHANGED
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@@ -3047,8 +3047,25 @@ export interface DepictorOptions {
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3047
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noAtomCustomLabels?: boolean;
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}
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3049
3049
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3050
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+
interface ToRxnOptions {
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3051
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+
/**
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3052
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* Should we add th idCode of the reaction as a comment line in the RXN
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3053
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* @default false
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3054
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+
*/
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3055
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+
keepIdCode?: boolean;
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3056
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+
/**
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3057
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* Program name to include in the RXN file header
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3058
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* @default ''
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3059
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*/
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+
programName?: string;
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}
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+
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export declare class Reaction {
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3051
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-
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3064
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+
/**
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* Create a new empty reaction.
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* @param name - Initial name.
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*/
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+
constructor(name?: string | null);
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/**
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* Create a new empty `Reaction`.
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@@ -3084,12 +3101,12 @@ export declare class Reaction {
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/**
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* Serialize the `Reaction` to a MDL V2000 Reaction file.
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*/
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3087
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-
toRxn(
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3104
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+
toRxn(options?: ToRxnOptions): string;
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3088
3105
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/**
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3090
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* Serialize the `Reaction` to a MDL V3000 Reaction file.
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*/
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3092
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-
toRxnV3(
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3109
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+
toRxnV3(options?: ToRxnOptions): string;
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3093
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/**
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* Returns a new copy of the `Reaction`.
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