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girke-lab
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chemmine-ei
GNU General Public License v3.0
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make setPriorities able to operatate only on modified stuff
#61
khoran
closed
10 years ago
0
update vignette with recent changes
#60
khoran
closed
10 years ago
2
pick a primary compound for each descriptor
#59
khoran
closed
10 years ago
2
add timeout to fmcsR
#58
khoran
closed
10 years ago
0
check to see if a compound is already embedded before re-embedding
#57
khoran
closed
10 years ago
1
pick references compounds from drug bank for pubchem db
#56
khoran
closed
10 years ago
0
find out why some descrptors are missing
#55
khoran
closed
11 years ago
1
RPostgreSQL warning
#54
khoran
closed
11 years ago
1
fix duplicate descriptor_type bug on parallel inserts
#53
khoran
closed
11 years ago
0
don't index (LSH) compounds with duplicate AP fingerprints
#52
khoran
closed
10 years ago
1
auto set babel vars in linux
#51
khoran
closed
11 years ago
1
SMARTS support
#50
khoran
closed
10 years ago
2
add FPset folding function
#49
khoran
closed
10 years ago
1
Provide support for many compounds in online smiles2sdf/sdf2smiles conversion, and also support in online functions new SMIset class
#48
tgirke
closed
11 years ago
0
Fix loss of compound IDs in conversion: cid(smiles2sdf(smisample)) ; Fix loss of compound IDs in propOB, they should be returned in row slot of data.frame
#47
tgirke
closed
11 years ago
0
make chemmineOB work on windows
#46
khoran
closed
11 years ago
0
minimize format conversions
#45
khoran
closed
10 years ago
1
make eiR use BiocStyle
#44
khoran
closed
11 years ago
0
Create SMILES class
#43
khoran
closed
11 years ago
0
Explore options to use OB structure depictions
#42
khoran
closed
10 years ago
5
Function for generating OB fingerprints and storing them as FPset
#41
khoran
closed
11 years ago
0
describe functions using openbabel in vignette
#40
khoran
closed
11 years ago
0
phycochemical descriptors from OpenBabel
#39
khoran
closed
11 years ago
2
store embedded vectors in db
#38
khoran
closed
11 years ago
0
pubchem updates
#37
khoran
closed
10 years ago
1
allow eiInit to use a cluster to load several files
#36
khoran
closed
11 years ago
1
make openbabel work with R on biocluster
#35
khoran
closed
11 years ago
0
allow c code to compute descriptors directly from SDF objects
#34
khoran
closed
11 years ago
0
fix seg fault on descriptor delete
#33
khoran
closed
11 years ago
2
make openbabel optional for chemminer
#32
khoran
closed
11 years ago
1
allow user to list existing features
#31
khoran
closed
11 years ago
0
merge openbabel support into chemminer master
#30
khoran
closed
11 years ago
0
allow eiCluster to operate on sub sets of data
#29
khoran
closed
10 years ago
1
make ieR compile with clang
#28
khoran
closed
11 years ago
0
make eiR work with postgres - speed up desc.
#27
khoran
closed
11 years ago
2
loadSdf new features
#26
khoran
closed
11 years ago
2
improve output of eiCluster for matrix type
#25
khoran
closed
11 years ago
0
verify what descriptors are compouted by openbabel
#24
khoran
closed
11 years ago
1
speed test sql load of thousands of compounds
#23
khoran
closed
11 years ago
1
integrage eiR into web front end
#22
khoran
closed
11 years ago
0
document sql backend in chemminer
#21
khoran
closed
11 years ago
0
make eiR work on windows
#20
khoran
closed
11 years ago
0
create function to display clusters more clearly
#19
khoran
closed
11 years ago
0
add function to create input list from dist/similartiy matrix
#18
khoran
closed
11 years ago
0
Change "distance" to "similarity"
#17
khoran
closed
11 years ago
2
test that OB descriptors are the same as R descriptors
#16
khoran
closed
11 years ago
1
create package for open babel wrapper
#15
khoran
closed
11 years ago
1
allow future cutoff values to nnm
#14
khoran
closed
11 years ago
0
integrate performace pack into chemminer
#13
khoran
closed
11 years ago
1
improve javis patrick clustering algorithm
#12
khoran
closed
11 years ago
2
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