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Using a tailored text file parser, user-model interaction data including modeler characteristics, command type, and command time were extracted from the journal files.
The molconvert tool uses the inchi library 1.03 developed by IUPAC but its own SDF file parser.
Since the construction file archives were stored as electronic files in a central file repository, a file parser could be developed in the future to extract the meta-data from the file and parse this information into the database automatically.
This was achieved by an iterative process using the.cel file parser script.
Bio.PDB module provides a PDB file parser, and functionality related to macromolecular structure (Hamelryck and Manderick, 2003).
A probe-pair was selected if its perfect-match (PM) gDNA hybridisation signal intensity was greater than a series of defined thresholds (ranging from 0 [no probe selection] to 1000), using a.cel file parser script written in Perl [ 22].
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Another interesting use of these dictionaries is within the code of the file parsers.
They should also help future developments of chemical file parsers and text processing tools for chemical information extraction from the literature (i.e. natural language processing).
These files can be created by converting input and/or output files generated by a particular software package through file parsers such as the ones supported by the Blue Obelisk group [12] (e.g. Chemistry Development Kit, Open Babel).
Format-specific file parsers developed for the iBIOMES project [16] read in input and output files associated to an experiment to create an internal representation of the experiment and associated computational tasks.
For this example a set of AMBER-specific [27] file parsers was used to parse a directory containing all the input and output files associated to an MD study of RNA.
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