Fragment library for the generation of molecular structures

The OpenMolGRID project provides structure generation algorithms that use fragment level approach for the construction of molecular structures. This task develops a database of fragment structures.
The fragment library contains structures that can be connected to produce whole molecules. The fragment structures are divided into two classes, i.e. (1) generic core structures and (2) substituents, as illustrated in Figure 1. The core fragment has one or more open valence nodes, marked with * that are called substitution sites. Each substituent has only one open valence node (substitution site). The representation of fragment structures is virtually identical to the representation of molecular structures. The only difference is that one or more atoms in the molecule are defined as substitution sites.

Building blocks for the construction of molecules.

Each fragment structure in the library contains fragment descriptors and 2D and 3D coordinates of atoms.

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