Sentence examples for property calculator from inspiring English sources
Binary descriptors (ECFP_4 and FCFP_4) were calculated using a structural property calculator embedded in PP.
Figure 5 shows the distribution of hydrogen bond acceptors and donors as calculated by the AP (Accelrys Pipeline Pilot Component Collections, http://www.accelrys.com/products/pipeline-pilot/component-collections.html) molecular property calculator.
Abstracting "property calculators" from the actual command line programs as well as separating the property calculator descriptions in an XML file from the compilation of command line text provides flexibility and facilitates the addition of new property calculators.
To perform the aforementioned computations, we used a peptide property calculator web server, which is freely available at https://www.genscript.com/ssl-bin/site2/peptide_calculation.cgi.
The best method for addressing these issues was to study the rules followed in the property calculator and benchmark a reference set with the calculator that was used.
According to the AP calculator, the hydrogen bond acceptor peak was at three for the CNS drugs; according to TP (Tripos property calculator, http://www.tripos.com/index.php?family=modules,SimplePage,&page=sybyl_ligand_based_designgn), the value was two, and according to QP it was four.
Counterions were removed, and the base structure was neutralized where possible (except for quaternary ammonium salts) in AP. 2D structures were converted to 3D using Schrodinger/LigPrep. 3D structures were used for property calculations in the three molecular modeling packages listed above, even though some property calculators require only the topological information.
The current version of Scaffold Hunter already supports several built-in property calculators, most notably for structural fingerprints.
Here, SASKTRAN, a framework of climatologies, optical property calculators, and scalar radiative transfer models specifically designed for modeling limb scattering observations, is upgraded to solve the vector radiative transfer equations.
Atom counting parameters were omnipresent in most property calculators.
Based on the OD260 value and the DNA sequence, the molar concentration of the standard DNA was calculated using the OligCalc oligonucleotide properties calculator [15], and then converted into copy number of DNA molecules per unit volume (in the order of magnitudes of 109 1011 copies µl−1).
