Separation of matching and mapping in chemical reaction transforms

A computer program product comprising a machine readable medium on which is provided program instructions for generating a reaction transform, the program instructions comprising:

• (a) code for receiving a representation of a chemical reaction for converting one or more generic reactants to one or more generic products, wherein the representation of the chemical reaction (i) maps atoms between the reactants and the products and (ii) specifies chemical properties for at least some atoms of the reactants and products;
• (b) code for identifying reaction center atoms in the chemical reaction;
• and
• (c) code for using said representation of the chemical reaction to create a processing function for transforming representations of chemical building blocks matching said one or more generic reactants to corresponding representations of products, wherein the processing function comprises (i) representations of the reaction center atoms specifying one or more of said chemical properties and (ii) representations of non-reaction center atoms which do not include said one or more of said chemical properties.

A computer-implemented method of generating a virtual product of a chemical reaction from a set of virtual building blocks, the method comprising:

• (a) providing a chemical transform specifying a conversion of one or more generic reactants to one or more generic products, wherein the chemical transform comprises a matching function for matching building blocks and a syntactically separate processing function for mapping matched building blocks to products;
• (b) using said matching function to select a building block from said set of virtual building blocks and identify one or more reacting atoms in the selected building block;
• (c) using the processing function to modify one or more chemical properties or bond connections of the reacting atoms;
• and
• (d) generating a virtual product comprising non-reacting features from the selected building block and modified reacting atoms created at (c)

A computer program product comprising a machine readable medium on which is provided program instructions for generating a virtual product of a chemical reaction from a set of virtual building blocks, the program instructions comprising:

• (a) code for providing a chemical transform specifying a conversion of one or more generic reactants to one or more generic products, wherein the chemical transform comprises a matching function for matching building blocks and a syntactically separate processing function for mapping matched building blocks to products;
• (b) code for using said matching function to select a building block from said set of virtual building blocks and identify one or more reacting atoms in the selected building block;
• (c) code for using the processing function to modify one or more chemical properties or bond connections of the reacting atoms;
• and
• (d) code for generating a virtual product comprising non-reacting features from the selected building block and modified reacting atoms created at (c).