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Structure generation is performed from the structural blocks C, CH, CH2, CH3, and heteroatoms when constraints are imposed that are entered as connectivities.
Table S1 of this file presents an example of molecular formulae used with counts of generated structures and Figure S1 gives a structure generation software screenshot.
3D structures of ligands constructed during the hit optimization process were generated by means of the CORINA 3D structure generation service [19].
The fibrous structure generation is explained by nucleation and condensation of plasma plume generated during the irradiation process.
All structural constraints presented in the molecular connectivity diagram are used during the structure generation.
In order to generate the model MODELLER9v6 (http://www.salilab.org/modeller) was used for 3D structure generation based on the obtained information from sequence alignment [ 20].
This frequently allows structure generation from the corrected MCD.
The increase in ambiguity results in longer structure generation time.
The presence or absence of molecular symmetry does not influence structure generation within 1D expert systems.
The cause of this failure was carefully investigated and peculiarities of symmetric structure generation were discovered.
The correct solution is usually obtained using different modes of fuzzy structure generation [30].
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