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AstraZeneca
/
kallisto
Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.
https://ehjc.gitbook.io/kallisto/
Apache License 2.0
61
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21
forks
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Bump gitpython from 3.1.36 to 3.1.41
#50
dependabot[bot]
closed
8 months ago
0
Bump urllib3 from 2.0.4 to 2.0.7
#49
dependabot[bot]
closed
8 months ago
0
Remove LGTM from README
#48
f3rmion
closed
1 year ago
0
fix: fixed scipy dependency and noxfile cleanup
#47
f3rmion
closed
1 year ago
0
Exchange of polydentate ligand
#46
RobinEkberg
opened
1 year ago
1
fix:structure reader needs lower case input
#45
f3rmion
closed
1 year ago
1
Update README.md
#44
nhadler
closed
1 year ago
1
Patch SciPy import error and bump version to 1.0.8
#43
f3rmion
closed
1 year ago
0
Bump dparse from 0.5.1 to 0.5.2
#42
dependabot[bot]
closed
1 year ago
1
Patch version of scipy and bump to 1.0.8
#41
f3rmion
closed
1 year ago
0
Bump urllib3 from 1.26.3 to 1.26.5
#40
dependabot[bot]
closed
1 year ago
1
Patch version of scipy and bump to v1.0.8
#39
f3rmion
closed
1 year ago
0
Updates maturity level badge to new standard
#38
stefanoborini
closed
3 years ago
1
Update rmsd.py
#37
abnsy
closed
3 years ago
1
Update methods.py
#36
abnsy
closed
3 years ago
3
Add isotropic electrostatic energy to eeq.
#35
f3rmion
closed
3 years ago
3
Travis CI Build Instructions (Just in case others are looking for it)
#34
Montana
closed
3 years ago
1
Is there any more documentation for the sterimol descriptors?
#33
Montana
closed
3 years ago
2
Expand test matrix to macOS
#32
RMeli
closed
3 years ago
13
[JOSS] Tests
#31
RMeli
closed
3 years ago
10
[JOSS] Sterimol Descriptors
#30
RMeli
closed
3 years ago
4
Error reporting on wrong usage of the CLI
#29
awvwgk
closed
3 years ago
2
[JOSS] Van der Waals Radii
#28
RMeli
closed
3 years ago
1
[JOSS] Polarizabilities
#27
RMeli
closed
3 years ago
8
[JOSS] Partial Charges
#26
RMeli
closed
3 years ago
11
Numpy Citation
#25
Sulstice
closed
3 years ago
2
[JOSS] Coordination Numbers and Spheres
#24
RMeli
closed
3 years ago
3
[JOSS] RMSD
#23
RMeli
closed
3 years ago
5
[JOSS] VDW radii
#22
Sulstice
closed
3 years ago
5
[JOSS] Units
#21
Sulstice
closed
3 years ago
2
[JOSS] Slots
#20
Sulstice
closed
3 years ago
4
[JOSS] grid module outside of kallisto
#19
RMeli
closed
3 years ago
3
Test Section in the Feature's Pages
#18
Sulstice
closed
3 years ago
6
Recommend FOSSA for license visibility
#17
Sulstice
closed
3 years ago
1
Example Files for xyz
#16
Sulstice
closed
3 years ago
1
[JOSS] Paper
#15
RMeli
closed
3 years ago
5
No output if not in verbose mode?
#14
awvwgk
closed
3 years ago
2
Edits to pyproject.toml file
#13
Sulstice
closed
3 years ago
1
List links to your websites or names of people on the project. I want to see who you guys are and your style.
#12
Sulstice
closed
3 years ago
1
Python Badge Adjustment - Suggestion
#11
Sulstice
closed
3 years ago
5
Feature request: solvent accessible surface area (SASA)
#10
f3rmion
opened
3 years ago
4
Create CODE_OF_CONDUCT.md
#9
f3rmion
closed
3 years ago
1
[JOSS] Installation instructions
#8
RMeli
closed
3 years ago
4
Increase unit test coverage for xyz.
#7
f3rmion
closed
3 years ago
0
Increase unit test coverage for turbomole.
#6
f3rmion
closed
3 years ago
0
Increase unit test coverage for strucreader.
#5
f3rmion
closed
3 years ago
0
Increase unit test coverage for molecule.
#4
f3rmion
closed
3 years ago
0
Increase unit test coverage for atom.
#3
f3rmion
closed
3 years ago
0
Packaging for PyPI or conda?
#2
awvwgk
closed
3 years ago
1
Link in contributing guideline is broken
#1
awvwgk
closed
3 years ago
1
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