similar to: load.molecules function showing error messages

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')

I anticipate lacking of prior experience with dimensionality reduction problems. Some scientists concerned with drug discovery performed several steered Molecular Dynamics simulations of the alanine-dipeptide molecule dragged by a radial force from an equilibrium conformation to another different equilibrium conformation. They sampled at regular intervals 7 dihedral angles, 5 bending angles, and

Hi, I have a package for which I'm writing a vignette. The vignette looks fine as indicated by R CMD check. However after installing the package (in my personal R library location) doing vignette('rcdk') says Warning message: vignette 'rcdk' *not* found But I can see the PDF file located under rcdk/doc in the R library directory. The header of the Rnw file is %

Hi! Just started working at a lab and have only minimal experience with R. I was wondering if there was a way to write a code that would intake a data set of chemical compounds (ex: H2O, CH3) and be able to give an output column of the molecular weight? I tried some really basic coding to try to work with a being a matrix of data with the assigned variables. if (A<-'H')

Hi Everyone, I am Using Samba-3.0.0-14.3E as a PDC. every thing working fine in PDC, But only the problem is to change passwd from Windows client machine, while trying to change passwd from client I am getting Bellow error messages.Please advice on this one. error message in some systems "You Don't have permission to change passwd" And "The

i am not able to join the domain using ads and target ip ( net ads join ?S <domain controller ip> ?U <username> ). I am getting below error. *net ads join -S 172.17.100.97 -U administrator* *Enter administrator's password:* *kinit succeeded but ads_sasl_spnego_krb5_bind failed: Server not found in Kerberos database* *Failed to join domain: failed to connect to AD: Server not found

------=_NextPart_84815C5ABAF209EF376268C8 Content-type: text/plain; charset=ISO-8859-1 Hello! This is just a quick note to inform you about an 80-page report on the Pharmaceutical Industry that we're able to provide you - at no cost. Compiled by some of the best analysts in the industry, the report provides an insight into the latest trends and strategies in the Pharmaceutical Industry.

Hi list, perhaps someone can help me out? fact: - samba 3.6.9 plus CentOS 6.5 - i have user quotas set up on their HOME directories, which resides in the "/home" filesystem - on windows workstation their disk quota is not shown, instead they see whole filesystem free/taken space (which generate much grumbling) After searching lists, googling etc., i decided to give a try the

Hi, I use openssh-2.9p2 on a LynxOS i386 system. The ssh and scp clients work fine. Even sftp from other Linux systems works. But, if I make sftp to the localhost (LynxOS), the authentication succeeds, prints sftp> prompt and then exits. I don't know why this happens. I have not set the euid of ssh program to root as it does not work in LynxOS (may be problem with saved ids). Might this

Hi, We will look into the " failed to get index" error. It shouldn't affect the normal working. Do let us know if you face any other issues. Regards, Hari. On 02-Aug-2017 11:55 PM, "Dmitri Chebotarov" <4dimach at gmail.com> wrote: Hello I reattached hot tier to a new empty EC volume and started to copy data to the volume. Good news is I can see files now on SSD

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",

Hi, You have missed the log files. Can you attach them? On Mon, Jul 31, 2017 at 7:22 PM, Dmitri Chebotarov <4dimach at gmail.com> wrote: > Hi > > At this point I already detached Hot Tier volume to run rebalance. Many > volume settings only take effect for the new data (or rebalance), so I > thought may this was the case with Hot Tier as well. Once rebalance > finishes,

For the tier daemon to migrate the files for read, few performance translators have to be turned off. By default the performance quick-read and io-cache are turned on. You can turn them off so that the files will be migrated for read. On Mon, Jul 31, 2017 at 11:34 AM, Hari Gowtham <hgowtham at redhat.com> wrote: > Hi, > > If it was just reads then the tier daemon won't migrate

Hi, I am using the autocomplete for text field with ''Scriptaculous'' and it works perfectly fine in "new" action. All the examples I see are only for the "new" action. But doesn''t default to the selected value/text in "edit/show" action? Is this possible or should I write custom code for "edit/show" action? Thanks, Hari --

Hi At this point I already detached Hot Tier volume to run rebalance. Many volume settings only take effect for the new data (or rebalance), so I thought may this was the case with Hot Tier as well. Once rebalance finishes, I'll re-attache hot tier. cluster.write-freq-threshold and cluster.read-freq-threshold control number of times data is read/write before it moved to hot tier. In my case

<http://themoonlight.blogcu.com/5929751/>Can living things be created from dead and nonliving things? ** *Dr Metin GUNGORMUS * * ------------------------------ * ** ** *Atoms and molecules are not alive, and organelles are also not alive, but a living cell is a collection of non-living atoms and molecules. ( **From atoms to living organisms *

Hi, Before you try turning off the perf translators can you send us the following, So we will make sure that the other things haven't gone wrong. can you send us the log files for tier (would be better if you attach other logs too), the version of gluster you are using, the client, and the output for: gluster v info gluster v get v1 performance.io-cache gluster v get v1

Hi, I work on openssh-2.9p2 installed on LynxOS i386 system. sshd, ssh, scp and sftp-server all work fine. The problem is sftp client, in interactive mode, exits after authentication printing the sftp prompt. sftp client works fine in non-interactive mode. i.e., lynxos>sftp hari at linuxsystem:test works fine But, lynxos>sftp hari at linuxsystem ... sftp> lynxos> Any help, as to why

Hi, 1. Does ssh, scp and sftp client programs work on LynxOS? I use openssh-2.9p2 on a LynxOS i386 system. The ssh and scp clients work fine. Even sftp from other Linux systems works. But, if I make sftp to the localhost (LynxOS), the authentication succeeds, prints sftp> prompt and then exits. I don't know why this happens. I have not set the euid of ssh program to root as it does not

Hi, I am a method developer in drug discovery. I have developed a similarity searching method for small (drug-like) molecules. I want to compare the performance of my method to the performance of other methods. Similarity searching methods are commonly assessed by their ability to (re)discover a set of molecules that is avtive versus a given target, given one randomly selected query molecule.