A computer-implemented method for generating an organic synthesis procedure from a simplified molecular-input line-entry system (SMILES) string may be provided. The method includes receiving a plurality of SMILES strings describing a desired chemical product and required reactants, and predicting procedure steps for an organic synthesis procedure for producing the desired chemical product by a deep machine-learning model system trained with sets of SMILES strings describing respective desired chemical products, reactants and related procedure steps as training data. The sets can be extracted from a corpus of associated chemical documents, and the predicted procedure steps are human readable. The method includes further receiving a modification signal for a modification to the predicting procedure steps, storing the plurality of received SMILES strings, the predicted procedure steps and the modification of the predicting procedure steps.

A device for analyzing measurement data having a plurality of data sets, each data set being assigned to a respective one of a plurality of measurements, each data set having multiple features being indicative of different fractions of a fluidic sample, the device comprising a cluster determining unit configured for determining feature clusters by clustering features from different data sets presumably relating to the same fraction, a spread determining unit configured for determining for at least a part of the feature clusters a spread of the features within a respective feature cluster, and a display unit configured for displaying at least the part of the feature clusters together with a graphical indication of the corresponding spread.

The invention relates to a computer system, a computer-implemented method, a computer program product and a user interface for controlling, detecting, regulating, and/or analyzing biological, biochemical, chemical and/or physical processes, comprising at least two units which are designed to receive a substance or material in order to carry out at least one biological, biochemical, chemical, and/or physical process on said substance. Each unit has at least one sensor which is designed to detect measurement data relating to the process. Additionally, the computer system comprises at least one display unit via which the measurement data of the two units is displayed in respective temporal correlations which allows information to be obtained on a relationship inherent in the displayed measurement data.

A method for simulating a chemical process. A process simulator is provided having a processor configured to execute a process model for simulating the chemical process using a flowsheet having a flowsheet topology. The flowsheet topology defines a flow of the chemical process including unit operations connected by fixed process stream connections. The process simulator represents each of the unit operations on the display with several user selectable unit operation options (operation options) that each have its own stored specification parameters. The user is allowed to select at least a first specific set of the operation options. The process simulator generates the flowsheet topology customized with the first specific set of the operation options. A graphical display presentation is generated on the display showing the flowsheet topology customized with the first specific set of the operation options.

Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

Systems, methods, and apparatus are provided that allow a user to draw and edit a chemical structure using one or more gestures performed on an input interface. For example, the user may assign an atom label to a chemical structure representation by performing a press and tap gesture, change a chemical bond characteristic in the chemical structure representation by performing a tap gesture, and/or lengthen a molecular chain in the chemical structure representation by performing a drag gesture. The user may also rotate the chemical structure representation in the graphical display by performing one or more rotation gestures.

A method of identifying a natural product comprising NP—[X].sub.n is provided. The method includes several steps. The first step includes selecting an organism having a biosynthetic pathway for producing the natural product comprising NP—[X].sub.n using a bioinformatics algorithm. The second step includes preparing a sample suspected to contain NP—[X].sub.n including a complex cellular metabolite mixture from an organism. The third step includes reacting the sample suspected to contain NP—[X].sub.n with reactivity probe Y according to Scheme I: Scheme I. NP—[X].sub.n represents a natural product NP having a chemical moiety X that is susceptible to chemical modification by reactivity probe Y to form at least one product adduct NP—[X].sub.n-m [Z].sub.n in which chemical moiety X reacts with reactivity probe Y to form adduct Z, wherein n ranges from 1 to about 10 and m is at least 1 and m≦n. The fourth step includes optionally dereplicating the product collection of at least one known labeled metabolite to provide a depleted product collection including at least one unknown labeled metabolite. The fifth step includes determining the structure of the at least one unknown labeled metabolite, thereby identifying the natural product comprising NP—[X].sub.n.

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A method and system for harvesting molecular structures from non-editable documents is disclosed herein. A non-editable storage document is fed by a feeder which is received by a receiver. The molecular and non-molecular data contained in the non-editable storage document is recognized. The three-dimensional coordinates of the molecular data is separated using a pattern recognition. The molecular coordinates are encoded by a pattern sequence. A bond matrix data of the encoded data is generated. Subsequently the bond matrix data for accuracy is verified by comparing with a stored standardized data into a library.

A method and system for harvesting molecular structures from non-editable documents is disclosed herein. A non-editable storage document is fed by a feeder which is received by a receiver. The molecular and non-molecular data contained in the non-editable storage document is recognized. The three-dimensional coordinates of the molecular data is separated using a pattern recognition. The molecular coordinates are encoded by a pattern sequence. A bond matrix data of the encoded data is generated. Subsequently the bond matrix data for accuracy is verified by comparing with a stored standardized data into a library.

A computer implemented method of generating new chemical compounds is provided. The method includes preparing a feature vector for each of a plurality of chemical compounds for which a chemical or physical property is known. The method further includes compressing each of the feature vectors into a relational vector, and mapping each of the relational vectors to a map having at least two dimensions. The method further includes presenting the map on a display device. The method further includes receiving a selection of a position on the map, wherein the position is converted to a new relational vector, and decompressing the new relational vector to a candidate feature vector. The method further includes generating a new chemical structure from the candidate feature vector.