منابع مشابه
The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences
We present a new algorithm to canonize molecular graphs using the signature molecular descriptor introduced in the previous papers of this series. While developed specifically for molecular structures, the algorithm can be used for any graph and is not limited to acyclic graphs, planar graphs, bounded valence, or bounded genus graphs, for which polynomial time algorithms exist. The algorithm is...
متن کاملThe Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences
We present a new algorithm that enumerates molecular structures matching a predefined extended valence sequence or signature. The algorithm can construct molecular structures composed of about 50 non-hydrogen atoms in CPU seconds time scale. The algorithm is run to produce all molecular structures matching the binding affinities (IC(50)) of some HIV-1 protease inhibitors. The algorithm is also ...
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The distinction between the positive and the negative is fundamental in our emotional life. In appraisal theories, in particular in the component process model of emotion (Scherer, 1984, 2010), qualitatively different types of valence are proposed based on appraisals of (un)pleasantness, goal obstructiveness/conduciveness, low or high power, self-(in)congruence, and moral badness/goodness. This...
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Mixed-valence (MV) systems are referred to here as MV-2 and MV-3 depending on whether two or three consecutive valence states are involved. MV-3 systems range from systems with Hubbard U>>0, corresponding to a single stable, intermediate valence state, and U<<0, corresponding to stable alternating valences differing by two units. Experiments using inelastic neutron scattering or inelastic X-ray...
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ژورنال
عنوان ژورنال: Proceedings of the American Mathematical Society
سال: 1980
ISSN: 0002-9939
DOI: 10.1090/s0002-9939-1980-0567984-x