Method for harvesting 3D chemical structures from file formats
AssigneeCouncil of Scientific and Industrial Research
InventorsMuthukumarasamy Karthikeyan, Renu Vyas
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Abstract
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.
Claims8
A method for harvesting computable molecular data from a non-editable storage document and converting into recognizable data comprises
- feeding a non-editable storage document by a feeder;
- receiving the non-editable storage document by a receiver;
- recognizing and separating molecular and non-molecular data contained in the non-editable storage document by an analyzer;
- computing three-dimensional coordinates of said molecular data using a pattern recognition by the analyzer;
- encoding molecular coordinates by a pattern sequence by the analyzer, wherein the pattern sequence for encoding coordinates comprises two characters, followed by a space, an addition or subtraction symbol, a number, decimal and eight digits succeeding the decimal;
- generating cartesian coordinates bond matrix data from said encoded data by the analyzer;
- ensuring reusability of the data by the analyzer;
- and
- verifying the cartesian coordinates bond matrix data for accuracy by the analyzer with a stored standardized data into a library;
- wherein the method enables large scale conversion of molecular information from supplementary data available in the non-editable storage document and avoids computational duplication.
A system harvesting for computable molecular data from a non-editable storage document and converting into recognizable data comprises:
- a feeder to feed a non-editable storage document,
- a receiver to receive a non-editable storage document,
- a library having standardized data stored,
- an analyzer wherein said analyzer
- recognizes and separates molecular and non-molecular data contained in said non-editable storage document,
- computes three-dimensional coordinates of the molecular data using a pattern recognition,
- encodes molecular coordinates by a pattern sequence, wherein said pattern sequence for encoding of coordinates by the analyzer comprises two characters, followed by a space, an addition or subtraction symbol, a number, decimal and eight digits succeeding the decimal,
- generates cartesian coordinates, bond matrix data from the encoded data,
- ensures reusability of the data,
- verifies the cartesian coordinates, bond matrix data for accuracy with a stored standardized data into a library.
Dependencies are inferred from the claim text.