N-Cyclohexyl-2,4,4-trimethyl-2,3,4,5-tetrahydro-1H-benzo[b][1,5]diazepine-2-carboxamide (5) was synthesized using an efficient, highly recyclable and eco-friendly catalyst heteropolyacid/triethoxysilyl)propyl]isonicotinamide (HPA/TPI-Fe3O4 nanoparticles) in one-pot. The compound 5 was characterized by FT-IR,1H NMR, 13C NMR, mass spectra, and elemental analysis. The theoretical calculations on 5...

‎‎let r be a non-commutative ring with unity‎. ‎the commuting graph‎ ‎of $r$ denoted by $gamma(r)$‎, ‎is a graph with a vertex set‎ ‎$rsetminus z(r)$ and two vertices $a$ and $b$ are adjacent if and only if‎ ‎$ab=ba$‎. ‎in this paper‎, ‎we investigate non-commutative rings with unity of order $p^n$ where $p$ is prime and $n in lbrace 4,5 rbrace$‎. it is shown that‎, ‎$gamma(r)$ is the disjoint ...

The characterization of chemical compounds based on their molecular graphs is an important task for identifying properties such as toxicity or mutagenicity. We used different groups of topological descriptors using the AMES mutagenicity data. Instead of optimizing the classification performance, the aim of this study is to perform a structural analysis of the underlying set of molecular graphs ...

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of molecular graphs, a task previously approached by generating linear SMILES strings instead of graphs. Our junction tree variational autoencoder generates molecu...

The aim of this paper is to investigate resonance graphs 2- connected outerplane bipartite graphs, which include various families molecular graphs. Firstly, we present an algorithm for a binary coding perfect matchings these Further, with isomorphic are considered. In particular, it shown that if two evenly homeomorphic, then its isomorphic. Moreover, prove any 2-connected graph G there exists ...

Structural codes vis-a-vis structural counts, like polynomials of a molecular graph, are important in computing graph-theoretical descriptors which are commonly known as topological indices. These indices are most important for characterizing carbon nanotubes (CNTs). In this paper we have computed Sadhana index (Sd) for phenylenes and their hexagonal squeezes using structural codes (counts). Sa...

The Hosoya index of a (molecular) graph is defined as the total number of the matchings, including the empty edge set, of this graph. Let Un,d be the set of connected unicyclic (molecular) graphs of order n with diameter d. In this paper we completely characterize the graphs from Un,d minimizing the Hosoya index and determine the values of corresponding indices. Moreover, the third smallest Hos...

Predicting properties of molecules requires functions that take graphs as inputs. Molecular graphs are usually preprocessed using hash-based functions to produce fixed-size fingerprint vectors, which are used as features for making predictions. We introduce a convolutional neural network that operates directly on graphs, allowing end-to-end learning of the feature pipeline. This architecture ge...