openchemlib 9.18.2 → 9.19.0

package/dist/openchemlib.d.ts

@@ -36,6 +36,8 @@ export interface MoleculeFromSmilesOptions {
   noStereo?: boolean;
 }
 
+type CustomLabelPosition = 'normal' | 'superscript' | 'auto' | undefined;
+
 interface FromMolfileOptions {
   /**
    * If set to 'superscript', it will add a ']' at the beginning of the custom label to be
@@ -46,7 +48,7 @@ interface FromMolfileOptions {
    * Default: undefined (keep as is)
    * @default undefined
    */
-  customLabelPosition?: 'normal' | 'superscript' | 'auto' | undefined;
+  customLabelPosition?: CustomLabelPosition;
 }
 
 interface ToMolfileOptions {
@@ -62,11 +64,12 @@ interface ToMolfileOptions {
    * If set to 'superscript', it will add a ']' at the beginning of the custom label to be
    * compatible with the way to represent superscript in OCL
    * If set to 'normal', it will remove the ']' at the beginning of the custom label if present
+   * If set to 'auto', it will set normal for 'C' and superscript for everything else
    * If not set, it will keep the label as is
    * Default: undefined (keep as is)
    * @default undefined
    */
-  customLabelPosition?: 'normal' | 'superscript' | 'auto' | undefined;
+  customLabelPosition?: CustomLabelPosition;
   /**
    * Remove custom atom labels
    * @default false
@@ -292,6 +295,7 @@ export declare class Molecule {
   static cAtomQFStereoStateShift: number;
   static cAtomQFSimpleFeatures: number;
   static cAtomQFNarrowing: number;
+  static cAtomQFDepictedFeatures: number;
   static cAtomQFAny: number;
   static cAtomQFAromState: number;
   static cAtomQFAromatic: number;
@@ -399,6 +403,7 @@ export declare class Molecule {
   static cBondQFAromStateShift: number;
   static cBondQFAllFeatures: number;
   static cBondQFSimpleFeatures: number;
+  static cBondQFDepictedFeatures: number;
   static cBondQFNarrowing: number;
   static cBondQFBondTypes: number;
   static cBondQFRareBondTypes: number;
@@ -768,6 +773,14 @@ export declare class Molecule {
    */
   addSubstituent(substituent: Molecule, connectionAtom: number): number[];
 
+  /**
+   * Change the position of custom labels according to the provided option
+   * - 'superscript' will add a ] at the beginning of the custom label
+   * - 'normal' will remove a leading ] if present
+   * - 'auto' will set the label as superscript for non-carbon atoms and normal for carbon atoms
+   */
+  changeCustomLabelPosition(position?: CustomLabelPosition): string;
+
   /**
    * Copies this molecule including parity settings, if valid. The original
    * content of destMol is replaced. Helper arrays are not copied and need to be
@@ -3285,8 +3298,7 @@ interface ReactionEncoderEncodeOptionsBase {
  * Bound to Java ReactionEncoder `String[] encode(Reaction reaction, boolean keepAbsoluteCoordinates, boolean sortByIDCode)`
  * result will be joined with Java `ReactionEncoder.OBJECT_DELIMITER`
  */
-export interface ReactionEncoderEncodeOptionsSort
-  extends ReactionEncoderEncodeOptionsBase {
+export interface ReactionEncoderEncodeOptionsSort extends ReactionEncoderEncodeOptionsBase {
   /**
    * @default false
    */
@@ -3296,8 +3308,7 @@ export interface ReactionEncoderEncodeOptionsSort
 /**
  * Bound to Java ReactionEncoder `String encode(Reaction reaction, boolean keepAbsoluteCoordinates, int mode)`
  */
-export interface ReactionEncoderEncodeOptionsMode
-  extends ReactionEncoderEncodeOptionsBase {
+export interface ReactionEncoderEncodeOptionsMode extends ReactionEncoderEncodeOptionsBase {
   /**
    * @default ReactionEncoder.INCLUDE_DEFAULT
    * @see ReactionEncoder.INCLUDE_DEFAULT