scholarly journals Atomic Ring Invariant and Modified CANON Extended Connectivity Algorithm for Symmetry Perception in Molecular Graphs and Rigorous Canonicalization of SMILES

2020 ◽  
Author(s):  
Dmytro G. Krotko
Keyword(s):  
Ring Size ◽  
Chemical Databases ◽  
Molecular Graphs ◽  
Symmetry Classes ◽  
Atomic Ring ◽  
Symmetry Perception ◽  
Rigorous Procedure ◽  
Arbitrary Selection ◽  
Selection Of

Abstract We propose new invariant (the product of the corresponding primes for the ring size of each bond of an atom) as a simple unambiguous ring invariant of an atom that allows distinguishing symmetry classes in the highly symmetrical molecular graphs using traditional local and distance atom invariants. Also, we propose modifications of Weininger’s CANON algorithm to avoid its ambiguities (swapping and leveling ranks, incorrect determination of symmetry classes in non-aromatic annulenes, arbitrary selection of atom for breaking ties). The atomic ring invariant and the Modified CANON algorithm allow us to create a rigorous procedure for the generation of canonical SMILES which can be used for accurate and fast structural searching in large chemical databases.

scholarly journals Atomic Ring Invariant and Modified CANON Extended Connectivity Algorithm for Symmetry Perception in Molecular Graphs and Rigorous Canonicalization of SMILES

2020 ◽  
Author(s):  
Dmytro G. Krotko
Keyword(s):  
Ring Size ◽  
Chemical Databases ◽  
Molecular Graphs ◽  
Symmetry Classes ◽  
Atomic Ring ◽  
Symmetry Perception ◽  
Rigorous Procedure ◽  
Arbitrary Selection ◽  
Selection Of

Abstract We propose new invariant (the product of the corresponding primes for the ring size of each bond of an atom) as a simple unambiguous ring invariant of an atom that allows distinguishing symmetry classes in the highly symmetrical molecular graphs using traditional local and distance atom invariants. Also, we propose modifications of Weininger’s CANON algorithm to avoid its ambiguities (swapping and leveling ranks, incorrect determination of symmetry classes in non-aromatic annulenes, arbitrary selection of atom for breaking ties). The atomic ring invariant and the Modified CANON algorithm allow us to create a rigorous procedure for the generation of canonical SMILES which can be used for accurate and fast structural searching in large chemical databases.

scholarly journals Atomic Ring Invariant and Modified CANON Extended Connectivity Algorithm for Symmetry Perception in Molecular Graphs and Rigorous Canonicalization of SMILES

2020 ◽  
Author(s):  
Dmytro G. Krotko
Keyword(s):  
Chemical Databases ◽  
Molecular Graphs ◽  
Symmetry Classes ◽  
Structural Search ◽  
Atomic Ring ◽  
Symmetry Perception ◽  
Rigorous Procedure ◽  
Arbitrary Selection ◽  
Selection Of

Abstract We propose new invariant (product of corresponding primes for ring size of each bond of an atom) as a simple unambiguous ring invariant of the atom which allows to distinguish symmetry classes in highly symmetrical molecular graphs (with using of traditional local atom invariants). Also, we propose modifications of Weininger’s CANON algorithm which let to avoid its ambiguities (swapping and leveling of ranks, incorrect determination of symmetry classes in non-aromatic annulenes, arbitrary selection of atom for breaking ties). The atomic ring invariant and the Modified CANON algorithm allow us to create a rigorous procedure for the generation of canonical SMILES which can be used for accurate and fast structural search in large chemical databases.

DETERMINING THE DESALINATION UNIT COMPOSITION FOR COSTAL AREAS AND SMALL ISLANDS USE ANALYTIC HIERARCHY PROCESS

2017 ◽  
Vol 9 (1) ◽  
Author(s):  
Imam Setiadi ◽  
Dinda Rita K. Hartaja
Keyword(s):  
Analytic Hierarchy Process ◽  
Energy Demand ◽  
Pairwise Comparison ◽  
Small Islands ◽  
Ahp Method ◽  
Analytic Hierarchy ◽  
Comparison Research ◽  
Hierarchy Process ◽  
Selection Of

Selection of the appropriate composition desalination units can be done with a variety of method approaches, one of the method is the Analytic Hierarchy Process. In determining the desalination unit with AHP method to consider is setting a goal, an alternative criteria and pairwise comparison. Research for the determination of the exact composition of the desalination unit in order to achieve sustainable drinking water suppy in coastal areas and small islands has been conducted. The results of the study are as follows, the energy demand of 50.83%, operator costs of 26.64%, maintenance costs of 14.13% and chemical requirement 8.4%. For an alternative composition desalination unit of RO 10 m3 / day is the best alternative composition with value of 59.61%, the composition of the next alternative is RO 20 m3/ day of 30.40% and the last alternative of the desalination unit composition is RO 120 m3/ day of 09.99%.Key words : Desalination, Mukti Stage Flash Composition, AHP

Optimization of the selection of analysis methods for the determination of naturally occurring radionuclides

Kerntechnik ◽  
2008 ◽  
Vol 73 (3) ◽  
pp. 118-121
Author(s):  
T. Heinrich ◽  
L. Funke ◽  
M. Köhler ◽  
U.-K. Schkade ◽  
F. Ullrich ◽  
...  
Keyword(s):  
Naturally Occurring ◽  
Analysis Methods ◽  
Naturally Occurring Radionuclides ◽  
Selection Of

Determination of the minimum number of technological bases of a part

2020 ◽  
pp. 73-75
Author(s):  
B.M. Bazrov ◽  
T.M. Gaynutdinov
Keyword(s):  
Cost Price ◽  
Labor Input ◽  
Part Surface ◽  
Technological Base ◽  
Size Accuracy ◽  
Minimum Number ◽  
The Cost ◽  
Input Cost ◽  
Selection Of

The selection of technological bases is considered before the choice of the type of billet and the development of the route of the technological process. A technique is proposed for selecting the minimum number of sets of technological bases according to the criterion of equality in the cost price of manufacturing the part according to the principle of unity and combination of bases at this stage. Keywords: part, surface, coordinating size, accuracy, design and technological base, labor input, cost price. [email protected]

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