AstraZeneca / kallisto

Efficiently calculate 3D-features for quantitative structure-activity relationship approaches.

https://ehjc.gitbook.io/kallisto/

AstraZeneca/kallisto Issues

Exchange of polydentate ligand
Updated 9 months ago1
Feature request: solvent accessible surface area (SASA)
Updated a year ago4
Travis CI Build Instructions (Just in case others are looking for it)
Closed 3 years ago1
Is there any more documentation for the sterimol descriptors?
Closed 3 years ago2
[JOSS] Tests
Closed 3 years ago10
[JOSS] Sterimol Descriptors
Closed 3 years ago4
[JOSS] Paper
Closed 3 years ago5
Error reporting on wrong usage of the CLI
Closed 3 years ago2
[JOSS] Van der Waals Radii
Closed 3 years ago1
[JOSS] Polarizabilities
Closed 3 years ago8
[JOSS] Partial Charges
Closed 3 years ago11
[JOSS] RMSD
Closed 3 years ago5
Test Section in the Feature's Pages
Closed 3 years ago6
Numpy Citation
Closed 3 years ago2
[JOSS] Coordination Numbers and Spheres
Closed 3 years ago3
[JOSS] VDW radii
Closed 3 years ago5
[JOSS] Units
Closed 3 years ago2
[JOSS] Slots
Closed 3 years ago4
[JOSS] grid module outside of kallisto
Closed 3 years ago3
Recommend FOSSA for license visibility
Closed 3 years ago1
Example Files for xyz
Closed 3 years ago1
List links to your websites or names of people on the project. I want to see who you guys are and your style.
Closed 3 years ago1
Edits to pyproject.toml file
Closed 3 years ago1
Python Badge Adjustment - Suggestion
Closed 3 years ago5
[JOSS] Installation instructions
Closed 3 years ago4
No output if not in verbose mode?
Closed 3 years ago2
Increase unit test coverage for strucreader.
Closed 3 years ago
Increase unit test coverage for turbomole.
Closed 3 years ago
Increase unit test coverage for xyz.
Closed 3 years ago
Increase unit test coverage for molecule.
Closed 3 years ago
Increase unit test coverage for atom.
Closed 3 years ago
Packaging for PyPI or conda?
Closed 3 years ago1
Link in contributing guideline is broken
Closed 3 years ago1