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mordred-descriptor
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mordred
a molecular descriptor calculator
http://mordred-descriptor.github.io/documentation/master/
BSD 3-Clause "New" or "Revised" License
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Counting convention for compound names
#62
tobigithub
opened
6 years ago
2
Hardening mordred software with PubChem SDF files
#61
tobigithub
opened
6 years ago
2
add SA descriptor
#60
WhisperWind22
opened
6 years ago
2
add QED descriptor
#59
WhisperWind22
opened
6 years ago
0
Example(document) occurs 404-not found error
#58
tanabata-kitajima
closed
6 years ago
1
added instructions for test of the install
#57
UnixJunkie
closed
5 years ago
0
maybe better doc
#56
UnixJunkie
closed
5 years ago
2
many columns are consistently empty
#55
UnixJunkie
closed
5 years ago
8
Don't output True/False in command line.
#54
philopon
closed
5 years ago
0
replace missing value by average of the value (over all molecules for which it is not missing)
#53
UnixJunkie
closed
6 years ago
5
rename to_json/from_json
#52
philopon
opened
6 years ago
0
Default Calculator returns different number of features in 1.0.0 and 1.1.1
#51
shayakhmetov
closed
6 years ago
2
Feature/export molecular framework
#50
philopon
opened
6 years ago
0
export molecular_framework subpackage
#49
philopon
opened
6 years ago
0
coroutine
#48
philopon
closed
5 years ago
0
add issue template
#47
philopon
closed
6 years ago
0
fix dev versioning on CI
#46
philopon
closed
6 years ago
1
add get_descriptors_in_module
#45
philopon
closed
6 years ago
1
change default argument of get_descriptors_from_module
#44
philopon
closed
6 years ago
0
RDF descriptor
#43
philopon
opened
6 years ago
0
CI on PR test
#42
hirotomo-moriwaki
closed
6 years ago
2
"OSError: [Errno 12] Cannot allocate memory" when running over files >700Kb
#41
garcia-nacho
closed
6 years ago
6
SM1_A, SM1_D
#40
WhisperWind22
closed
6 years ago
2
warning when constructing trivial descriptor
#39
philopon
opened
6 years ago
0
versioning descriptor
#38
philopon
closed
6 years ago
1
add test to check __slot__ is defined
#37
philopon
closed
6 years ago
0
fix CI on PR
#36
hirotomo-moriwaki
closed
6 years ago
0
fix CI on PR
#35
hirotomo-moriwaki
closed
6 years ago
0
fix PR
#34
philopon
closed
6 years ago
4
PBF
#33
WhisperWind22
closed
6 years ago
7
SP3A2C
#32
WhisperWind22
opened
6 years ago
0
PBF and SP3A2C
#31
WhisperWind22
closed
6 years ago
2
LogP descriptor
#30
philopon
opened
6 years ago
0
travis.ci is broken
#29
philopon
closed
6 years ago
1
Add FractionCSP3, LogS and HeteroAtomsCount
#28
WhisperWind22
closed
6 years ago
11
Add 2 descriptors
#27
WhisperWind22
closed
6 years ago
0
Wiener Polarity Index
#26
philopon
opened
6 years ago
0
scikit-learn interface
#25
philopon
closed
6 years ago
0
Descriptor coverage
#24
rgerkin
closed
6 years ago
3
add command line example in README.md
#23
philopon
closed
7 years ago
1
[3D] GETAWAY
#22
philopon
closed
6 years ago
1
lose indices of DataFrame in Calculator.padas
#21
philopon
closed
7 years ago
1
check type in Calculator
#20
philopon
closed
7 years ago
0
examples
#19
philopon
closed
7 years ago
1
mypy
#18
philopon
closed
7 years ago
0
json dump/load
#17
philopon
closed
7 years ago
0
How to handle unacceptable SMILEs?
#16
RunshengSong
closed
7 years ago
1
split backend
#15
philopon
opened
7 years ago
0
[3D] WHIM
#14
philopon
opened
8 years ago
0
[3D] RDF
#13
philopon
opened
8 years ago
0
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