Abstract: Methods to form a polymer by ring-opening polymerization include reacting, a mixture comprising a monomer, an accelerator, an initiator, and a catalyst comprising a 1,1,1,3,3,3-hexafluoropropan-2-ol-2-yl group to form the polymer. Also disclosed are polymers including a residual amount of the catalyst in an amount greater than 0 weight percent.

Abstract: A salt catalyst comprises an ionic complex of i) a nitrogen base comprising one or more guanidine and/or amidine functional groups, and ii) an oxoacid comprising one or more active acid groups, the active acid groups independently comprising a carbonyl group (C?O), sulfoxide group (S?O), and/or a phosphonyl group (P?O) bonded to one or more active hydroxy groups; wherein a ratio of moles of the active hydroxy groups to moles of the guanidine and/or amidine functional groups is greater than 0 and less than 2.0. The salt catalysts are capable of catalyzing ring opening polymerization of cyclic carbonyl compounds.

Abstract: A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.

Abstract: Methods, systems, and articles of manufacture for indexing annotations made for a variety of different type (i.e., heterogeneous) data objects are provided. A set of parameters uniquely identifying an annotated data object may be converted to an index comprising a set of index values, each corresponding to a column in a homogeneous index table. In order to accommodate the indexing of heterogeneous data objects, a mapping may be provided for each different type (or classification) of data object that may be annotated, that defines how the identifying parameters of that type will be mapped to the columns of the homogeneous index table.

Abstract: A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.

Abstract: A field-based similarity search system includes an input device which inputs a query molecule, and a processor which partitions a conformational space of the query molecule into a fragment graph including an acyclic graph including plural fragment nodes connected by rotatable bond edges, computes a property field on fragment pairs of fragments of the query molecule from the fragment graph, the property field including a local approximation of a property field of the query molecule, constructs a set of features of the fragment pairs based on the property field, the features including a set of local, rotationally invariant, and moment-based descriptors generated from all conformations of the fragment graph of the query molecule, and weights the descriptors according to importance as perceived from a training set of descriptors to generate a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys.

Abstract: Methods, systems, and articles of manufacture for indexing annotations made for a variety of different type (i.e., heterogeneous) data objects are provided. A set of parameters uniquely identifying an annotated data object may be converted to an index comprising a set of index values, each corresponding to a column in a homogeneous index table. In order to accommodate the indexing of heterogeneous data objects, a mapping may be provided for each different type (or classification) of data object that may be annotated, that defines how the identifying parameters of that type will be mapped to the columns of the homogeneous index table.

Abstract: A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

Abstract: A similarity search method includes generating a feature database which stores data pertaining to a candidate molecule, as executed by a processor of a computer, the database including a hash table having entries which are generated based on, a set of descriptors generated from conformations of fragment graphs of the candidate molecule, the fragment graphs including plural fragment nodes connected by rotatable bond edges, a specific conformation of the fragment node including a fragment of the candidate molecule, and two neighboring fragments connected by a rotatable bond at a specific dihedral angle including a fragment pair, and a context-adapted descriptor-to-key mapping which maps the set of descriptors to a set of feature keys including indices that label grid cells in discriminant space.

Abstract: A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

Abstract: Methods to form a polymer by ring-opening polymerization include reacting, a mixture comprising a monomer, an accelerator, an initiator, and a catalyst comprising a 1,1,1,3,3,3-hexafluoropropan-2-ol-2-yl group to form the polymer. Also disclosed are polymers including a residual amount of the catalyst in an amount greater than 0 weight percent.

Abstract: A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.

Abstract: A field-based similarity search system and method includes a database for storing at least one candidate molecule, an input device for inputting a query molecule, and a processor for identifying a candidate molecule which is similar to the query molecule based on a similarity of fragment pair features.