Abstract: Creating a graphical representation of at least one of a chemical structure and a biological structure using a touch screen interface may include identifying connection location(s) of an in-progress structure and connection location(s) of a separate structure element, determine, upon receipt of a gesture input moving the structure element towards the in-progress structure, that a distance between a first connection location of the in-progress structure and a first connection location of the structure element signals an intended connection of the structure element to the in-progress structure at or about the corresponding connection locations, analyze a resultant structure formed by connection of the in-progress structure and the structure element at or about the corresponding connection locations to determine a response, and provide a visible cue, an audible cue, and/or a haptic cue corresponding to the response.

Abstract: The present disclosure provides a system and method for comprehensive data synchronization management between a sponsor-company's central electronic-laboratory-notebook system and either multiple contract-research-organizations or research sites. The system features a data loader server that can be deployed on-premise or in the cloud and allows scheduling of synchronization jobs of electronic-laboratory-notebook. The data loader software communicates to the contract research organization and the sponsor company's electronic laboratory notebook and executes scheduled or on-demand jobs. The data loader software may synchronized subsequent update of the data and may automatically delete the data from the contract research organization's site once a given transfer is complete. In some implementations, the method and system is configured for automation, scalability, and high-performance operations that focused on efficiency, security, configurability, and privacy/intellectual property protection.

Abstract: Described herein are systems, methods, and apparatus that allow a user to convert various styles of three dimensional graphic representations of molecular models to computer aided design format to enable printing of a physical model using three dimensional printing equipment such as rapid prototyping equipment, additive manufacturing equipment, and/or three dimensional printers.

Abstract: In certain embodiments, the invention relates to systems, methods, and apparatus that allow a user to visually augment a graphical rendering of either a chemical structure representation or a biological sequence representation with multi-dimensional information. A user captures a video image using a computing device such as a hand-held smart phone, computerized eye glasses or tablet computer. The video image includes information regarding at least one of a chemical structure and a biological sequence. A processor identifies, within the video image, a graphical representation of at least one of a chemical structure and a biological structure. The processor augments the graphical representation with additional information and provides the video data for presentation upon a display controlled by the computing device. The computing device presents the video data in substantially real time in relation to the capture of the video data by the computing device.

Abstract: In certain embodiments, the invention relates to systems, methods, and apparatus that allow a user to visually augment a graphical rendering of either a chemical structure representation or a biological sequence representation with multi-dimensional information. A user captures a video image using a computing device such as a hand-held smart phone, computerized eye glasses or tablet computer. The video image includes information regarding at least one of a chemical structure and a biological sequence. A processor identifies, within the video image, a graphical representation of at least one of a chemical structure and a biological structure. The processor augments the graphical representation with additional information and provides the video data for presentation upon a display controlled by the computing device. The computing device presents the video data in substantially real time in relation to the capture of the video data by the computing device.

Abstract: Described herein are various embodiments of systems, methods, and apparatus that allow a user to share data, such as one or more files from within an application with one or more other (not necessarily co-located) computing devices using a gesture-based sharing function. In a particular example, systems, methods, and apparatus described herein may be used to share graphical representations of chemical structures within a chemical structure rendering application between two or more user devices. By offering a user a quick and visually intuitive option for sharing a file with other user(s) without exiting a current application, the systems, methods, and apparatus described herein provide efficient and engaging tools for sharing work product in real time between two or more users.

Abstract: Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure. Aspects of the present disclosure may include receiving an input corresponding to an amendment to a portion of an in-progress chemical structure, and identifying, based at least in part upon the amended in-progress chemical structure, one or more molecular scaffolds from a set of candidate molecular scaffolds. Each molecular scaffold may be configured to, upon one or both of (i) appending to the amended portion of the in-progress chemical structure and (ii) replacing or partially replacing the amended portion of the in-progress chemical structure, provide a resulting chemical structure or chemical structure fragment that has been previously rendered. The one or more molecular scaffolds may be provided for presentation on the graphical display as option(s) for selection by a user in creating the graphical representation of the chemical structure.

Abstract: Embodiments described herein allow a user to electronically draw and edit a biological sequence and its resulting structure. Embodiments may include identifying, based at least in part upon an amended in-progress biological sequence, one or more biological sequence scaffold candidates from a set of biological sequence scaffold candidates, where each biological sequence scaffold candidate of the one or more biological sequence scaffold candidates is configured to, upon one or both of (i) appending to the amended portion of the in-progress biological sequence and (ii) replacing or partially replacing the amended portion of the in-progress biological sequence, provide a resulting biological sequence or biological sequence fragment that has been previously rendered. The one or more biological sequence scaffold candidates may be provided for presentation on a graphical display as option(s) for selection by a user in creating the representation of the biological sequence.

Abstract: A knowledge management platform eliminates the trial and error process for analytical chemists in, for example, identifying appropriate methodologies for separating mixtures of chemical compounds. The platform allows the analytical chemists to perform a variety of searches on data existing from previous experiments, procedures, and/or processes. The platform may be employed to make faster decisions, and ultimately decreases the time taken in selecting an appropriate separation methodology.

Abstract: A knowledge management platform eliminates the trial and error process for analytical chemists in, for example, identifying appropriate methodologies for separating mixtures of chemical compounds. The platform allows the analytical chemists to perform a variety of searches on data existing from previous experiments, procedures, and/or processes. The platform may be employed to make faster decisions, and ultimately decreases the time taken in selecting an appropriate separation methodology.

Abstract: In various embodiments, multiple heterogeneous documents are processed to identify structures, such as chemical structures, contained therein, including non-embedded structures. Also described is a graphical user interface that permits a user to search for a structure or substructure within a set of electronic documents, then displays the matching structures as well as the actual pages of the documents on which the matching structures are found. Display of the actual pages allows the user to verify the matches and provides helpful context for the user.

Abstract: In various embodiments, multiple heterogeneous documents are processed to identify structures, such as chemical structures, contained therein, including non-embedded structures. Also described is a graphical user interface that permits a user to search for a structure or substructure within a set of electronic documents, then displays the matching structures as well as the actual pages of the documents on which the matching structures are found. Display of the actual pages allows the user to verify the matches and provides helpful context for the user.

Abstract: A knowledge management platform eliminates the trial and error process for analytical chemists in, for example, identifying appropriate methodologies for separating mixtures of chemical compounds. The platform allows the analytical chemists to perform a variety of searches on data existing from previous experiments, procedures, and/or processes. The platform may be employed to make faster decisions, and ultimately decreases the time taken in selecting an appropriate separation methodology.

Abstract: An information management system creates data structures based entirely on the content of source files, then compares these data structures to discover synergies and commonalities. In one embodiment, the system accepts a first collection of source files, and extracts text from each source file. The text is compared to tags in one or more dictionaries, which comprise hierarchical listing of tags. Tags matching the text are associated with each source file. The system then generates a virtual relational network in which each source file having matching tags is a node. Tags associated with two or more source files are links between the nodes. This virtual relational network may be compared with another virtual relational network to discover common nodes or links. Source files later added to a collection are massively linked by associating all tags from all source files with the newly added source file, and vice versa.

Abstract: A method and a system are provided for enhancing structure diagram generation (“SDG”). In SDG, aesthetic two-dimensional (“2-D”) coordinates for use in a diagrammatic representation (“diagram”) of a molecule are derived from a connection table for the molecule. SDG may also improve the aesthetic qualities of a chemical structure diagram having existing coordinates, if available. SDG is enhanced by expressing the symmetry present in the molecule, by making use of symmetry in the 2-D dynamics used to lay out rings and chains, by construction of bridges using an open polygon method together with a potential function, and by an elegant approach to the relative positioning of molecules (“free rectangle method”).

Abstract: Fixed bond information is derived. A fixed bond representation of a chemical structure is derived from a delocalized representation. A path is conceptually traced through the represented structure and an examination is conducted, for each atom, of each possible electronic and bonding state that is consistent with what has come before along the path. A result is found by extensively or exhaustively examining all possible states and orders in a semi-recursive procedure that is directed early towards likely answers. If there is more than one possible solution, the best solution is chosen by use of a rating function.

Abstract: A method and a system determine that product information acquired from an electronic catalog includes a product identifier and chemical structure information that is associated with the product identifier. A substance identifier and a quality identifier for a chemical product are derived from product information for a chemical product, and a product identifier for the chemical product is derived from the substance identifier and the quality identifier.

Abstract: Fixed bond information is derived. A fixed bond representation of a chemical structure is derived from a delocalized representation. A path is conceptually traced through the represented structure and an examination is conducted, for each atom, of each possible electronic and bonding state that is consistent with what has come before along the path. A result is found by extensively or exhaustively examining all possible states and orders in a semi-recursive procedure that is directed early towards likely answers. If there is more than one possible solution, the best solution is chosen by use of a rating function.

Abstract: A method and a system determine that product information acquired from an electronic catalog includes a product identifier and chemical structure information that is associated with the product identifier. A substance identifier and a quality identifier for a chemical product are derived from product information for a chemical product, and a product identifier for the chemical product is derived from the substance identifier and the quality identifier.

Abstract: A set of product information is acquired that describes a first chemical product that is suitable for a particular use. A second chemical product that is suitable for the particular use is determined from the set of product information and a database of chemical product information. It is determined, from a set of product information that describes a chemical product and from a database of chemical product information, that multiple names refer to the same chemical substance. It is determined, based on product information acquired from an electronic catalog, whether a database includes information for a chemical substance that is described in the product information. Based on the determination, at least a portion of the product information is added to the database.