Thus, there are some approximations in the correspondence between oriented substituent pharmacophore similarities and enumerated product pharmacophore similarities.
Second, performance-based modes of evaluation enumerate discrete products, such as publications, and are thus ill-equipped to contend with time, variability, and context [ 14, 23].
It also provides some less common functionality, like matching tautomers and resonance substructures, enumeration of subgraphs, finding maximum common substructure of N input structures, and enumerating reaction products.
LEMONS is a Java software package designed to enumerate hypothetical natural product structures given a user-determined set of biosynthetic parameters.
As an extensible, open-source method to enumerate hypothetical natural product structures, LEMONS has diverse potential applications in bioinformatics beyond analysis of molecular similarity algorithms.
The first product enumerates over all the different family sizes, while for each family size the second product enumerates over all observed patterns.
Our open-source algorithm is an extensible method of enumerating hypothetical natural product structures with diverse potential applications in bioinformatics.
We developed LEMONS (Library for the Enumeration of MOdular Natural Structures), a Java software package designed to investigate the performance of chemical similarity metrics by enumerating hypothetical natural product structures given a user-determined set of biosynthetic parameters.
LEMONS is a software package designed to enumerate hypothetical modular natural product structures, modify their monomer composition or tailoring reactions, and compare the original and modified structures using two-dimensional molecular fingerprints (Fig. 1, Methods).
