Name	Name	Last commit message	Last commit date
Latest commit History 104 Commits
mo	mo
rdk_report	rdk_report
viz_p4core	viz_p4core
.gitignore	.gitignore
CP_RDKit.ipynb	CP_RDKit.ipynb
GCN_chemo.ipynb	GCN_chemo.ipynb
Horizontal_display_SVGmols.ipynb	Horizontal_display_SVGmols.ipynb
Knime_test.ipynb	Knime_test.ipynb
MAP4FP_test.ipynb	MAP4FP_test.ipynb
MODEL_ZOO_DGMG_EXAMPLE.ipynb	MODEL_ZOO_DGMG_EXAMPLE.ipynb
OpenFF_test.ipynb	OpenFF_test.ipynb
Panel_interactive_plot.ipynb	Panel_interactive_plot.ipynb
Protect and enumerate heterocycles.ipynb	Protect and enumerate heterocycles.ipynb
README.md	README.md
bace.csv	bace.csv
bioisoster_esp_sim.ipynb	bioisoster_esp_sim.ipynb
chemicalsp.ipynb	chemicalsp.ipynb
chemicalspace_lapjv.ipynb	chemicalspace_lapjv.ipynb
chemo.ipynb	chemo.ipynb
constrained_embedding.ipynb	constrained_embedding.ipynb
cutbond.ipynb	cutbond.ipynb
cytoscapejs_py-Copy1.ipynb	cytoscapejs_py-Copy1.ipynb
cytoscapejs_py.ipynb	cytoscapejs_py.ipynb
depict.ipynb	depict.ipynb
descriptorus_example.ipynb	descriptorus_example.ipynb
dgltest.ipynb	dgltest.ipynb
drug_bank.ipynb	drug_bank.ipynb
enum_cpds.ipynb	enum_cpds.ipynb
espsim_with_cdk2_dataset.ipynb	espsim_with_cdk2_dataset.ipynb
extract_macrocycle_compounds_from_chembl.ipynb	extract_macrocycle_compounds_from_chembl.ipynb
fpsim2_benchmark.ipynb	fpsim2_benchmark.ipynb
gcn.ipynb	gcn.ipynb
gcn_dgl_test.ipynb	gcn_dgl_test.ipynb
gnina.ipynb	gnina.ipynb
graphinvent_viz.ipynb	graphinvent_viz.ipynb
imbalanced_learn.ipynb	imbalanced_learn.ipynb
kinase-bioactivities-in-chembl.ipynb	kinase-bioactivities-in-chembl.ipynb
kinases_in_chembl.ipynb	kinases_in_chembl.ipynb
maeparser.ipynb	maeparser.ipynb
make_peptide.ipynb	make_peptide.ipynb
matrix_gen.py	matrix_gen.py
mishima_syk13_handson1.ipynb	mishima_syk13_handson1.ipynb
mishimasyk_handson_2.ipynb	mishimasyk_handson_2.ipynb
mlens_test.ipynb	mlens_test.ipynb
mlxtend_test.ipynb	mlxtend_test.ipynb
modelviz.ipynb	modelviz.ipynb
mol_vae.ipynb	mol_vae.ipynb
molsgdemo.ipynb	molsgdemo.ipynb
new_function_psikit.ipynb	new_function_psikit.ipynb
ngboost.ipynb	ngboost.ipynb
ngboost2.ipynb	ngboost2.ipynb
openff.ipynb	openff.ipynb
openmm-psikit.ipynb	openmm-psikit.ipynb
orbkit_psikit_test.ipynb	orbkit_psikit_test.ipynb
parchai_charge_viz.ipynb	parchai_charge_viz.ipynb
ph4core_alighn.ipynb	ph4core_alighn.ipynb
plot_chemicalspace.ipynb	plot_chemicalspace.ipynb
pyjanitor_test.ipynb	pyjanitor_test.ipynb
random_smiles_rdkit.ipynb	random_smiles_rdkit.ipynb
rdk_razi.ipynb	rdk_razi.ipynb
rdkit_from_pip.ipynb	rdkit_from_pip.ipynb
rotation_mol.ipynb	rotation_mol.ipynb
rotation_mol2.ipynb	rotation_mol2.ipynb
set_same_bond_length.ipynb	set_same_bond_length.ipynb
smiles_50k.h5	smiles_50k.h5
substrcut_seach_razi.ipynb	substrcut_seach_razi.ipynb
tereportation.ipynb	tereportation.ipynb
test_reinvent_scaff.ipynb	test_reinvent_scaff.ipynb
tooltip_test.ipynb	tooltip_test.ipynb
torchani_test.ipynb	torchani_test.ipynb
torsion_resp.ipynb	torsion_resp.ipynb
transf.ipynb	transf.ipynb
visualize_features.ipynb	visualize_features.ipynb

Name

Last commit message

Last commit date

104 Commits