We are going to demonstrate how group theory can be used for the detection, classification and valida-tion of systems of related stereo centers in molecules. At the core of the formalism, which is suitable for computer programming and has been tested against ten million organic compounds, lies an analysis of the transformational properties of the molecule in terms of the action of those symmetry operations that conform to its graph theoretical structure while possibly modifying its stereochemical properties
Let G be a weighted graph with the adjacency matrix A = aij. A Euclidean graph associated with a mol...
AbstractSymmetry is analyzed at the atomic level (periodic system, chemical bonding, hybridization),...
Double Pushout graph transformation naturally facilitates the modelling of chemical reactions: label...
An important field of chemoinformatics consists in the pre-diction of molecule's properties, and wit...
We present the graph-based software Molassembler for organic and inorganic molecules. Molassembler p...
Modern Chemistry requires to handle complex stereochemical problems with a computer. Therefore, it i...
International audienceQuantitative Structure Activity and Property Relationships (QSAR and QSPR), ai...
Author Institution: Department of Chemistry, Tufts universityA procedure which allows the symmetry p...
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can...
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can...
Chemists are more used to the operational de?nition of symmetry, which crystallographers have been u...
International audienceAn important field of chemoinformatics consists in the prediction of molecule'...
International audienceThe prediction of molecule's properties through Quantitative Structure Activit...
Any object with a characteristic shape possesses symmetry. Such an object could be a house, a tennis...
We present an algorithm to compute molecular graph descriptors considering the stereochemistry of th...
Let G be a weighted graph with the adjacency matrix A = aij. A Euclidean graph associated with a mol...
AbstractSymmetry is analyzed at the atomic level (periodic system, chemical bonding, hybridization),...
Double Pushout graph transformation naturally facilitates the modelling of chemical reactions: label...
An important field of chemoinformatics consists in the pre-diction of molecule's properties, and wit...
We present the graph-based software Molassembler for organic and inorganic molecules. Molassembler p...
Modern Chemistry requires to handle complex stereochemical problems with a computer. Therefore, it i...
International audienceQuantitative Structure Activity and Property Relationships (QSAR and QSPR), ai...
Author Institution: Department of Chemistry, Tufts universityA procedure which allows the symmetry p...
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can...
Stereoisomers have the same molecular formula and the same atom connectivity and their existence can...
Chemists are more used to the operational de?nition of symmetry, which crystallographers have been u...
International audienceAn important field of chemoinformatics consists in the prediction of molecule'...
International audienceThe prediction of molecule's properties through Quantitative Structure Activit...
Any object with a characteristic shape possesses symmetry. Such an object could be a house, a tennis...
We present an algorithm to compute molecular graph descriptors considering the stereochemistry of th...
Let G be a weighted graph with the adjacency matrix A = aij. A Euclidean graph associated with a mol...
AbstractSymmetry is analyzed at the atomic level (periodic system, chemical bonding, hybridization),...
Double Pushout graph transformation naturally facilitates the modelling of chemical reactions: label...