Automatic assignments

The molecular structure input requires atom types to be assigned, which are not the same from one force field to the next. The input also includes a list of bonds in the molecule. There is not a module to automatically assign atom types. Most of the modules use a Cartesian coordinate molecular structure, except for a few that work with torsional space. The same keyword file is read by all the executables. A little bit of input is obtained by the program either interactively or from an ASCII file piped to standard input, which makes for a somewhat cryptic input file. This system of common input files and the user choosing which executables to run give TINKER the ability to run very sophisticated simulations while keeping the input required for simple calculations fairly minimal within the limitations mentioned here. 

If the resources were assigned manually to a control-recipe, the automatic assignment is bypassed and only the feasibility of the chosen equipment triple is checked. 

The output of the CAM system is a production rule base. This is the knowledge the FMS needs to produce each pharmaceutical product. In this production rule base, among others, tools are assigned to each operation. The tool codes are selected by the FMS process planner or automatically assigned by a process planning system and are obtained from the tool database. 

Many aspects of the dynamics of the action of enzymes of this size can be studied by NMR spectroscopy. New approaches allow study of proteins up to 30 kDa in size.519a Computer programs can analyze data and make automatic assignments of resonances.520 521... 

This conclusion is made from the fact that all the carbons in alkanes have four single bonds originating from them and those a bonds go to either carbon or hydrogen. Thus one cannot automatically assign a molecule to a functional class based solely on a certain oxidation level of the carbons that it contains. 

M. Hendlich, F. Rippmann, G. Barnick-el. BALI automatic assignment of bond and atom types for protein ligands in the brookhaven protein databank. /. Chem. Inf. Comput. Sci., 37, 774-778, 1997. 

Order or a Laboratory Project Number. The LIMS automatically assigns a sequential laboratory sample ID number to each sample and prints laboratory labels for Sample Custodians to place on the sample containers. 

Review automatically assigned dependencies and select, as the first group of supporting requirements, these which allow to achieve given security objectives—prepare justification why some of the dependencies can be left unsatisfied. 

Review automatically assigned dependencies to these supportive SFRs, and select these really needed—prepare justification why some of them can be left unsatisfied. 

Class assignment. If activity values are available at this stage, the tested molecules can be assigned class labels representing activity classes (e.g., low, medium, high). Otherwise, classes can be automatically assigned by analysis of the data distribution, e.g., by cluster analysis. 

Such an index may be automatically assigned by a canonical ordering procedure such as the algorithm CANON [32]. 

In an Excel worksheet, you have to use Define Name or Create Name to assign a name to a variable, but variable names in VBA are automatically assigned as you type the VBA code in a module. There are just a few rules for naming variables or arguments ... 

Certain system devices are automatically assigned an I/O address. Table 9.4 lists some of the common default assignments. 

If your network does not automatically assign IP addresses, ask your network administrator for an address, and then type it in the spaoe below. 

Recent developments have raised the hope that in the near future freely available software suites for compositional analysis as well as for annotation of spectra (such as Glyco-Peakflnder and GlycoWorkbench) will form the basis of software which can support easy and reliable semi-automatic assignment of complete MS spectra to glycans. 

The structure was solved using SHELXS-90 based on the extracted structure amplitudes of 425 possible reflections below 20 = 70°. The direct phase determination with = 1-1 resulted in the E-map containing an acceptable model with three heavy peaks Table 6.38) that were automatically assigned to vanadium. The distances from the vanadium atoms to all but one from the list of nine strongest peaks are a good match for V-O bonds. The only exception is Q4, which is too far from all V atoms and too close to Q6 (1.32 A). The Q4-Q6 distance is not listed in Table 6.38. 

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