search for: molecules

Dear R developers, I have a new class, which I called "Molecule", and have tried to define = a "+" operation for 2 objects of this class. This is what I have written so far, although the method is not complete = (I'm trying to look at it at intermediate stages): setMethod( f=3D"+", signature(x=3D"Molecule",y=3D"Molecule"),

Hello gurus, I have a dataframe containing two groups viz., 'control' and 'case', each of these groups contains longitudinal data for 100 subjects. I have to plot all these subjects on a single chart and then put a regression line for each of the group for all the subjects. I have written a function to do the chart grpcharts<-function (dat, group,group2,molecule,cutoff){

...led at regular intervals 7 dihedral angles, 5 bending angles, and 4 atom pair distances all along the trajectory from the initial to the final conformation. Likewise they also calculated the work done on the molecule by the applied force. When a real system is simulated (this is a toy model) macro-molecules conformational space is huge. Not all the sampled variables change coherently during the chemical-physical reaction (conformation change) taking place. A dimensionality reduction is necessary. We need to identify the subset of variables that are necessary and sufficient to describe such a reaction....

hello , Iam working on the rcdk package ,when i start with it using the load.molecules fuction this is the error message returned Error in if (!file.exists(f) && !grep("http://", f)) stop(paste(f, ": Does not exist", : missing value where TRUE/FALSE needed could someone help me with this,thanks in advance regards Hari [[alternative HTML version delet...

https://bugs.freedesktop.org/show_bug.cgi?id=91373 Bug ID: 91373 Summary: Nouveau fills kern.log with gigabytes of data when molecule screensaver is ran Product: xorg Version: unspecified Hardware: Other OS: All Status: NEW Severity: normal Priority: medium

At the APL conference in Berlin on July 24 I am giving a talk about about a molecule-like notation for arrays for which some prototype code is available in R. It is a graphical notation for arrays of higher rank which makes the structure of arrays and their various concatenations intuitively apparent, and which, in my judgment, would make an excellent interface for array programming languages. I

Hi! I have a question concerning the rcdk package: I generated a test sdf-file with 3 molecules in it and tried to perform clustering by fingerprints and plot the results in a dendogramm. This is what I did: mols <- load.molecules ("molecules.sdf") fp.list <- lapply (mols, get.fingerprint, 'maccs') fp.dist <- fp.sim.matrix (fp.list, method='tanimoto') fp....

...3] else (B<-'O') B<-a[86,3] ifelse (A=='H',A<-a[50,3],ifelse(B=='O',B<-a[86,3],0] I was thinking to have the program read the formula and compute the output of molecular mass by reading information off of a separate data sheet with the individual weights of the molecules, and then output that into another column. Any suggestions? Thanks! -- View this message in context: http://r.789695.n4.nabble.com/Need-to-Write-a-Code-that-can-find-the-molecular-weight-of-various-compounds-tp4342874p4342874.html Sent from the R help mailing list archive at Nabble.com.

Hello R Users, I am interested in using R to generate quantitative structure-activity relationships (QSARs) for small molecules given a set of molecular descriptors (the X's) and biological data (Y's) (usually tab-delimited data files). Has anyone done this using R ? Would you be willing to share your R scripts (or ideas) for doing this with me ? I am particularly interested in R codes for optimizing variable...

Hi all, Saw on the net the wip5000 SIP wireless phone from Hitachi, a suprising rig. As anyone successfull in making it work with Asterisk? If so, how do you like it? Regards, Francois Random Thought: --------------- Molecule, n.: The ultimate, indivisible unit of matter. It is distinguished from the corpuscle, also the ultimate, indivisible unit of matter, by a closer resemblance to

...::badd:ecaf, TLS: SSL_read() failed: error:14094418:SSL routines:SSL3_READ_BYTES:tlsv1 alert unknown ca: SSL alert number 48, session=<ZcMRtlPLqgAgAQRwHwkCA/2/UI5KKVbF> Ciao, luigi - -- / +--[Luigi Rosa]-- \ I will tell you a great secret, Captain. Perhaps the greatest of all time. The molecules of your body are the same molecules that make up this station and the nebula outside, that burn inside the stars themselves. We are star stuff, we are the universe made manifest, trying to figure itself out. As we have both learned, sometimes the universe requires a change of perspective."...

I'm running into an a problem with x11 forwarding over ssh I'm trying to run an application (rasmol - molecule viewing program) which when using the the default setup for x11 forwarding causes the following error: X Error of failed request: BadAccess (attempt to access private resource denied) Major opcode of failed request: 132 (MIT-SHM) Minor opcode of failed request: 1

On 6 November 2012 14:52, Duncan Sands <baldrick at free.fr> wrote: > Hi Anitha, > > > On 06/11/12 10:19, Anitha Boyapati wrote: > >> Hi Duncan >> I am facing a build error about __builtin_iceil >> > > it's surely just that dragonegg doesn't have any support for this builtin. > ok. Just verified that Target.cpp and x86_builtins do not have

I am trying to calculate the regression for the follwing input data stored in 'data.txt' file.I am reading this and storing it in the variable i .then i am trying to get the predicted value using f1 as dependent and others f2....f10 as independent variables.It is giving the following error. Also i want that i shoul get one predicted value for each row(y). What should i do. Please help me

Greetings, I would like to use a data.frame with strings to feed the expression() in the title of a plot. The way I did this is: molecules <-data.frame(name=c("o3","no","no2"),expression=c("quote(O[3])","quote(NO)","quote(NO[2])")) for (mol in c(5,7,9)) { plot(x, y, type="b", main=eval(substitute(expression(paste(mol," Year 2005")), list(mol=eval(pa...

Hello all, How do I actually use the output of predict.lm(..., type="terms") to predict new term values from new response values? I'm a chromatographer trying to use R (2.15.1) for one of the most common calculations in that business: - Given several chromatographic peak areas measured for control samples containing a molecule at known (increasing) concentrations, first

Hi Duncan I am facing a build error about __builtin_iceil when compiled with dragonegg using -ffast-math option. My dragonegg is built with gcc-4.7.0 (I am compiling namd spec benchmark here again). Any idea? g++ -march=bdver2 -save-temps -fplugin=/home/anboyapa/install/bin/dragonegg.so -O2 -march=bdver2 -save-temps -fplugin=/home/anboyapa/install/bin/dragonegg.so -mno-fma -mfma4 -ffast-math

Ok, I've got a user, I just built him a C 7 machine. The new one has an ATI card; the old had an NVidia card. I got it to use the radeon driver, so it looks ok (he has a very wide screen). However... he has a program that renders a molecule (which you see as many connected lines, in various colors). However... it used to display it against a black background, and suddenly, it's a

...ing and out-licensing, and the choice between semi block buster and block buster model. The report not only analyses the large structural changes and dynamic shifts in the Industry, it also takes an in-depth look at new revenue models. Another area of analysis is the shift from chemical-based small molecules to biology-based large molecules like antibodies and protein, and what new opportunities this has created in the Industry. To download the full report and view the table of contents click here. http://www.jsbintelligence.com/template.asp?docId=22&docName=Pharma-Report-Form Should you be the...

Hi Anitha, > it's surely just that dragonegg doesn't have any support for this builtin. > > ok. Just verified that Target.cpp and x86_builtins do not have iceil support. > I have this tricky situation - I use dragonegg generated LLVM IR as input to > clang for some analysis (well it is clang++ actually). Understably,clang cribs > looking at __builtin_iceil. Any idea