Class Synthon


  • public class Synthon
    extends java.lang.Object
    a Synthon is a reaction-specific representation of a building block, already encoding structural changes that occur upon the reaction (e.g. ring formations). A chemical reaction defined by synthons can easily be conducted by simply forming bonds between the connector atoms reactions: lists the reactions in which this synthon can participate, the value is the reactant ID the synthon has for the given reaction
    Author:
    wahljo1
    • Method Detail

      • addReaction

        public void addReaction​(java.lang.String rxn,
                                int rxnID)
      • getReactions

        public java.util.Map<java.lang.String,​java.lang.Integer> getReactions()
      • areSynthonsCompatible

        public boolean areSynthonsCompatible​(Synthon synthon1,
                                             Synthon synthon2)