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...<reference><string>Reference</string></reference>// reference to where the aggregator was published ...<reference><string>Reference</string></reference>// reference to where the aggregator was published

I don't have a reference for the dataset being inappropriate for the methods out there, that require ...and some way too polar, like the dyes). Further reinforcing this point is reference 2, where they show that commercial tools are better (relatively) for neutra

To run [[SEA]] we need, for both the query and the reference, three files with the same basename and different extensions: ...and IDs is a semicolon. Make sure it has the same characteristics than the reference by running the following command:

...f our small molecules use ChEBI as a reference although we do occasionally reference COMPOUND, PubChem.

...emoval. A root-mean-squared distance (RMSD) between each candidate and the reference configuration is computed. ...n which survives the first pass of removal is then set aside and used as a reference configuration for the second round of pruning, and so on.

say so. give literature reference (justification) say so. give literature reference (justification)

you can load any .smi files tab delimeted, with reference string in the second field counting from one 4. '''if a "Connecting Fields" window appears, in the third column for REFERENCE row select FIELD_0'''

...sion introduces the SPIDER image processing software and applies it to the reference specimen Tobacco Mosaic Virus. ...be desirable. As a result of the course you will be able to reconstruct a reference data set of Tobacco Mosaic Virus. Because of the diversity of distinct samp

...he standard pair-wise RMSD calculation between the non-hydrogen atoms of a reference conformation ''a'' and a pose conformation ''b'' for a ligand with ''N'' to ...", then there is an inconsistency in the number of heavy atoms between the reference and the docked conformer.

...rs. We offer an extensive catalog of building blocks, reagents, catalysts, reference materials, and research chemicals in a wide range of applications.

To cite ZINC, please reference: Irwin, Sterling, Mysinger, Bolstad and Coleman, To cite the original ZINC paper, please reference: Irwin and Shoichet, J. Chem. Inf. Model. 2005;45(1):177-82 PDF, DOI. We th

...that comes up there is a lot of information about differences between the reference structure and the other structures that is presented in table form. Click o ...ds in '''1f0r''', '''1xka''' and '''1ksn'''. Find waters 12 and 170 in the reference structure ('''1f0r''') through the protein explorer (expand the ‘water-tr

...significant or not, AUC/logAUC of the new developed method(s) against the reference method can be compared with bootstrap. == Plot the change(s) in AUC/logAUC against reference score ==

# jji. July 2012 - read list of ZINC ids from stdin, output mol2 files, reference pH, as mol2

...for a substructure in your DOCK output poses and calculate distances to a reference point. This is what filter.py (courtesy from Nir) can do for you. <br> 2. Define an atom within that substructure to calculate distance from a reference point (variable attack_site); the first atom in your smiles or smarts is 0,

To cite SEA, please reference Keiser MJ, Roth BL, Armbruster BN, Ernsberger P, Irwin JJ, Shoichet BK. Rel ...hen a compound in a predicted target is selected, the query target and the reference target are shown on the side(<b>/compound_vs_target</b> route)

...ult contains the specified columns in the output. If the column is in the reference-table, it is specified without a table specfification, otherwise, the colum

...-server-postfix/#Error-1_SASL_authentication_failure_No_worthy_mechs_found Reference Tutorial]''' # If it works you're done. If it doesn't check the reference tutorial for troubleshooting.

...hp/filter.py: filter.py]: How to calculate atom distances of DOCK poses to reference coordinates. Useful to analyze docking results.