BeckResearchLab/PyMolSAR-vA1.zip
BeckResearchLab-PyMolSAR-750f24e
.travis.yml
999 Bytes
LICENSE
1.1 kB
README.md
3.0 kB
notebooks
Lithium Blood-Brain-Barrier Penetration.ipynb
273.2 kB
MeltingPoint.ipynb
7.8 kB
Sigma-2 Receptor Selective Ligands.ipynb
110.9 kB
USP Inhibition.ipynb
97.3 kB
requirements.txt
62 Bytes
setup.py
858 Bytes
smdt
__init__.py
32 Bytes
classification.py
13.8 kB
data_processing.py
10.2 kB
datasets.py
3.0 kB
descriptors
AtomProperty.py
7.9 kB
AtomTypes.py
4.7 kB
__init__.py
0 Bytes
basak.py
10.4 kB
burden.py
6.7 kB
cats2d.py
6.3 kB
charge.py
11.0 kB
connectivity.py
16.9 kB
constitution.py
11.3 kB
estate.py
4.4 kB
geary.py
4.0 kB
kappa.py
4.8 kB
moe.py
3.6 kB
moran.py
4.2 kB
moreaubroto.py
3.7 kB
topology.py
13.4 kB
examples
Li Blood-Brain-Barrier Penetration Set.csv
18.8 kB
MeltingPoint.csv
217.9 kB
Sigma-2 Receptor Selective Ligands.csv
47.2 kB
USP-Inhibition.csv
1.4 MB
metrics.py
2.2 kB
molecular_descriptors.py
12.9 kB
regression.py
5.4 kB
utils.py
3.0 kB
version.py
2.5 kB