Neural Graph Fingerprints

For pacakge installation help, https://github.com/HIPS/neural-fingerprint. Before running the actual code, make sure run python setup.py install first.

The original code for generating fingerprints is in neural-fingerprint/neuralfingerprint/build_convnet.py. On line 96

return sum(all_layer_fps), atom_activations, array_rep

and sum(all_layer_fps) is the fingerprint we are after.

The simplified code is compute_fingerprint_and_conv_baseline.py. Currently, the input file is lxr_nobkg.csv, and if you want to input other files, make sure to change N_train,N_val & N_test correspondingly.

Name		Name	Last commit message	Last commit date
Latest commit History 354 Commits
data		data
dud		dud
examples		examples
experiment_scripts		experiment_scripts
montage		montage
neuralfingerprint		neuralfingerprint
paper		paper
poster		poster
talks		talks
tests		tests
.gitignore		.gitignore
README.md		README.md
compute_fingerprint.py		compute_fingerprint.py
dud_data_preparation.py		dud_data_preparation.py
experiments.py		experiments.py
import_output.py		import_output.py
scoring.py		scoring.py
setup.cfg		setup.cfg
setup.py		setup.py

0xDECAFC0FFEE/neural-fingerprint

Folders and files

Latest commit

History

Repository files navigation

Neural Graph Fingerprints

About

Resources

Stars

Watchers

Forks

Languages