girke-lab ChemmineR-git-svn-bridge issues

girke-lab / ChemmineR-git-svn-bridge

This is defunct, now replaced with https://github.com/girke-lab/ChemmineR

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issues

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Newest Most commented Recently updated Oldest Least commented Least recently updated

truncated atomblock representation of single hydrogen

#41 anastasiiaNG closed 4 years ago
1
getIDs not working

#40 kirin7000 closed 6 years ago
1
getIds function does not work

#39 selcukorkmaz closed 6 years ago
1
Cannot write to SDFID

#38 TylerBackman opened 8 years ago
0
Is that possible to break bonds (or generate fragments) with ChemmineR?

#37 ajing opened 8 years ago
1
findCompoundsByName bug

#36 TylerBackman opened 8 years ago
0
cmp.cluster on fpSet is slow

#35 TylerBackman closed 9 years ago
1
Bigmemory fingerprints

#34 TylerBackman closed 9 years ago
0
check db size used for computing the E-value in the fpSim function

#33 khoran opened 9 years ago
5
Try to fix the fp2bit funtion in sim.R. from Songpeng

#32 beyondpie closed 9 years ago
2
Update draw_sdf.Rd

#31 johnasharifi closed 9 years ago
0
make FPset work for larg data sets

#30 khoran closed 9 years ago
1
Document web interface

#29 TylerBackman closed 9 years ago
0
Document web interface

#28 TylerBackman closed 9 years ago
0
Attempting to add draw_sdf help file

#27 johnasharifi closed 9 years ago
7
rolled back new sdf.visualize for now

#26 TylerBackman closed 9 years ago
0
Fixed memory leak in fpSim() C++ code (similarity function)

#25 TylerBackman closed 9 years ago
0
update old web tools

#24 TylerBackman closed 9 years ago
1
implment e-value for fingerprint searches

#23 khoran closed 9 years ago
0
clean up API

#22 khoran closed 9 years ago
0
handle V3000 sdf files

#21 khoran closed 9 years ago
1
Added visualization script to R/ folder

#20 johnasharifi closed 9 years ago
3
look into using knitrBootstrap for vignette

#19 khoran closed 9 years ago
0
optimize fingerprint search speed

#18 khoran closed 9 years ago
1
add citation to bioinformatics paper

#17 khoran closed 9 years ago
0
added ChemMine Web Tools .Rd man pages

#16 TylerBackman closed 10 years ago
0
add function to compute 3d coords

#15 khoran closed 10 years ago
0
create generalized option fuction

#14 khoran closed 10 years ago
1
create generalized format conversion function

#13 khoran closed 10 years ago
1
declare chemmineob dep in suggests

#12 khoran closed 10 years ago
0
create README.md file

#11 khoran closed 10 years ago
1
fix missing man pages for new functions

#10 khoran closed 10 years ago
6
use new version of pandoc, when available

#9 khoran closed 9 years ago
2
vignette updates

#8 khoran closed 10 years ago
4
impltement c version of fpsim

#7 khoran closed 10 years ago
1
more validity checks for the import or supporting structures that have only one molecule (no connection table). Examples could be downloaded from PubChem, e.g. search for carbon or sodium.

#6 khoran closed 10 years ago
0
Fix mol file import

#5 tgirke closed 10 years ago
8
Fixed in importer trailing character problem in data block

#4 tgirke closed 10 years ago
0
convert vignette from latex to markdown

#3 khoran closed 10 years ago
0
pick a primary compound for each descriptor

#2 khoran closed 10 years ago
1
update vignette with recent changes

#1 khoran closed 10 years ago
0