Skip to content

Instantly share code, notes, and snippets.

View dgrapov's full-sized avatar

Dmitry Grapov dgrapov

194 followers · 0 following
View GitHub Profile
@dgrapov
dgrapov / inchi code
Last active December 13, 2015 20:18
InChI=1S/C7H6O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,8-9H,(H,10,11)
InChI=1S/C7H12O5/c1-3(2)4(6(9)10)5(8)7(11)12/h3-5,8H,1-2H3,(H,9,10)(H,11,12)
InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)
InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)
InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)
InChI=1S/C6H8O5/c7-4(6(10)11)2-1-3-5(8)9/h1-3H2,(H,8,9)(H,10,11)
InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3
@dgrapov
dgrapov / CID to inChi Key
Last active December 13, 2015 20:09
19 GLDQAMYCGOIJDV-UHFFFAOYSA-N
36 RNQHMTFBUSSBJQ-UHFFFAOYSA-N
45 ROBFUDYVXSDBQM-UHFFFAOYSA-N
49 QHKABHOOEWYVLI-UHFFFAOYSA-N
51 KPGXRSRHYNQIFN-UHFFFAOYSA-N
58 TYEYBOSBBBHJIV-UHFFFAOYSA-N
70 BKAJNAXTPSGJCU-UHFFFAOYSA-N
71 FGSBNBBHOZHUBO-UHFFFAOYSA-N
72 YQUVCSBJEUQKSH-UHFFFAOYSA-N
76 FMGSKLZLMKYGDP-UHFFFAOYSA-N
@dgrapov
dgrapov / KEGG reaction pairs
Last active December 13, 2015 19:39
C00005 C00006
C00003 C00004
C00002 C00008
C00019 C00021
C00007 C00027
C00010 C00024
C00002 C00020
C00002 C00013
C00002 C00009
C00015 C00029
@dgrapov
dgrapov / CID_KEGG pairs
Last active December 13, 2015 19:39
CID_KEGG pairs
689043 C01197
6443013 C14762
6443013 C14762
6446027 C14765
6446027 C14765
11954058 C14813
6439873 C16326
6439873 C16326
1004 C00009
1023 C00013
@dgrapov
dgrapov / load devium.r
Last active December 11, 2015 16:28
#load devium (or any other package) from github repo
source.git.hub<-function(url = "https://github.com/dgrapov/devium/tree/master/R")
{
if(require(RCurl)==FALSE){install.packages("RCurl");library(RCurl)} else { library(RCurl)}
#get the names of all scripts to source
obj<-getURL("https://github.com/dgrapov/devium/tree/master/R",ssl.verifypeer=FALSE)
tmp<-strsplit(obj,'href=\"/')
tmp2<-unlist(strsplit(as.character(unlist(tmp)),'class'))
scripts<-gsub("/blob","",gsub('\" ',"",tmp2[grep("dgrapov/devium/blob/master/R/",tmp2)])) # fix formatting
@dgrapov
dgrapov / plotting power calculations
Last active December 11, 2015 05:48
#purpose: model the relationship between effects size, sample size and power
# holding the significance level constant (p = 0.05) for three of the most common statistical tests:
# 1) t-Test (two-sample)
# then visualize the results for medium small, medium and large effect sizes (0.2,0.5,0.8 ; http://www.uccs.edu/lbecker/effect-size.html)
#Need pwr package
if(!require(pwr)){install.packages("pwr");library("pwr")}
# t-TEST
@dgrapov
dgrapov / test.r
Last active December 10, 2015 22:48
test
#test
test<-function(){print("hello world!")}