Code.zip
Code
LICENSE
18.6 kB
README.md
2.8 kB
db
place_db_directories_here.txt
45 Bytes
examples
.ipynb_checkpoints
AZD5718_N-H-checkpoint.in
1.3 kB
AZD5718_N-checkpoint.in
1.4 kB
AZD5718_N_mult_0-checkpoint.in
1.3 kB
AZD5718_N_mult_1-checkpoint.in
1.3 kB
run-checkpoint.ipynb
28.7 kB
run-checkpoint.py
13.0 kB
thymol_C-H-checkpoint.in
1.4 kB
thymol_C-checkpoint.in
1.0 kB
thymol_C_mult_0-checkpoint.in
1.3 kB
run.ipynb
28.7 kB
run.py
15.7 kB
theophylline_C-H_minimal_input.in
728 Bytes
theophylline_C_minimal_input.in
726 Bytes
thymol_C-H.in
1.4 kB
thymol_C-H_mult_1.in
1.5 kB
thymol_C-H_mult_3.in
1.5 kB
thymol_C.in
1.3 kB
thymol_C_mult_0.in
1.3 kB
thymol_C_mult_1.in
1.3 kB
thymol_C_mult_3.in
1.3 kB
input_file_description.md
7.3 kB
install_env.sh
274 Bytes
output
theophylline
distribs_C-H
C1-H1.pdf
47.1 kB
C6-H4.pdf
47.9 kB
C7-H8.pdf
47.1 kB
distribs_C-H.pdf
16.9 kB
distribs_C-H_with_exp.pdf
17.6 kB
distribs_C.pdf
15.1 kB
distribs_C_with_exp.pdf
15.2 kB
graphs_C
C1.pdf
5.9 kB
C2.pdf
5.9 kB
C3.pdf
5.9 kB
C4.pdf
5.9 kB
C5.pdf
5.9 kB
C6.pdf
6.1 kB
C7.pdf
6.3 kB
graphs_C-H
C1-H1.pdf
5.9 kB
C6-H4.pdf
6.1 kB
C7-H8.pdf
6.3 kB
probs_C
assignment_probs.dat
1.9 kB
marginal_probs.dat
433 Bytes
marginal_probs_0.pdf
16.5 kB
prior_probs.dat
432 Bytes
prior_probs_0.pdf
16.5 kB
probs_C-H
assignment_probs.dat
86 Bytes
marginal_probs.dat
121 Bytes
marginal_probs_0.pdf
15.3 kB
prior_probs.dat
120 Bytes
prior_probs_0.pdf
15.3 kB
structure.mol
2.0 kB
thymol
distribs_C
C1.pdf
14.8 kB
C2.pdf
14.0 kB
C3.pdf
14.0 kB
C4.pdf
14.5 kB
C5.pdf
14.8 kB
C6.pdf
14.7 kB
C7.pdf
14.2 kB
C8.pdf
15.0 kB
C9_C10.pdf
14.7 kB
distribs_C-H
C1-H1.pdf
46.1 kB
C3-H4.pdf
46.9 kB
C6-H6.pdf
47.0 kB
C7-H7.pdf
46.9 kB
C8-H8.pdf
48.0 kB
C9-H9_C10-H12.pdf
49.4 kB
distribs_C-H.pdf
24.1 kB
distribs_C-H_mult_1
C3-H4.pdf
47.0 kB
C6-H6.pdf
46.4 kB
C7-H7.pdf
47.2 kB
C8-H8.pdf
47.5 kB
distribs_C-H_mult_1.pdf
18.5 kB
distribs_C-H_mult_1_with_exp.pdf
19.9 kB
distribs_C-H_mult_3
C1-H1.pdf
45.9 kB
C9-H9_C10-H12.pdf
49.2 kB
distribs_C-H_mult_3.pdf
15.9 kB
distribs_C-H_mult_3_with_exp.pdf
16.9 kB
distribs_C-H_with_exp.pdf
26.5 kB
distribs_C.pdf
16.6 kB
distribs_C_mult_0
C2.pdf
14.1 kB
C4.pdf
14.5 kB
C5.pdf
14.8 kB
distribs_C_mult_0.pdf
13.2 kB
distribs_C_mult_0_with_exp.pdf
13.3 kB
distribs_C_mult_1
C3.pdf
14.0 kB
C6.pdf
14.8 kB
C7.pdf
14.4 kB
C8.pdf
15.0 kB
distribs_C_mult_1.pdf
13.0 kB
distribs_C_mult_1_with_exp.pdf
13.1 kB
distribs_C_mult_3
C1.pdf
14.9 kB
C9_C10.pdf
14.7 kB
distribs_C_mult_3.pdf
12.0 kB
distribs_C_mult_3_with_exp.pdf
12.1 kB
distribs_C_with_exp.pdf
16.8 kB
graphs_C
C1.pdf
5.8 kB
C10.pdf
5.9 kB
C2.pdf
5.8 kB
C3.pdf
5.8 kB
C4.pdf
5.8 kB
C5.pdf
5.6 kB
C6.pdf
5.7 kB
C7.pdf
5.9 kB
C8.pdf
5.9 kB
C9.pdf
5.9 kB
graphs_C-H
C1-H1.pdf
5.8 kB
C10-H12.pdf
5.9 kB
C3-H4.pdf
5.8 kB
C6-H6.pdf
5.7 kB
C7-H7.pdf
5.9 kB
C8-H8.pdf
5.9 kB
C9-H9.pdf
5.9 kB
probs_C
assignment_probs.dat
5.7 kB
marginal_probs.dat
934 Bytes
marginal_probs_0.pdf
17.2 kB
marginal_probs_1.pdf
14.4 kB
prior_probs.dat
870 Bytes
prior_probs_0.pdf
17.8 kB
probs_C-H
assignment_probs.dat
773 Bytes
marginal_probs.dat
586 Bytes
marginal_probs_0.pdf
16.5 kB
marginal_probs_1.pdf
15.1 kB
prior_probs.dat
686 Bytes
prior_probs_0.pdf
17.2 kB
probs_C-H_mult_1
assignment_probs.dat
308 Bytes
marginal_probs.dat
271 Bytes
marginal_probs_0.pdf
15.9 kB
prior_probs.dat
270 Bytes
prior_probs_0.pdf
16.0 kB
probs_C-H_mult_3
assignment_probs.dat
333 Bytes
marginal_probs.dat
174 Bytes
marginal_probs_0.pdf
14.2 kB
marginal_probs_1.pdf
15.1 kB
prior_probs.dat
141 Bytes
prior_probs_0.pdf
15.3 kB
probs_C_mult_0
assignment_probs.dat
372 Bytes
marginal_probs.dat
121 Bytes
marginal_probs_0.pdf
14.0 kB
prior_probs.dat
120 Bytes
prior_probs_0.pdf
14.0 kB
probs_C_mult_1
assignment_probs.dat
415 Bytes
marginal_probs.dat
191 Bytes
marginal_probs_0.pdf
15.0 kB
prior_probs.dat
190 Bytes
prior_probs_0.pdf
15.1 kB
probs_C_mult_3
assignment_probs.dat
239 Bytes
marginal_probs.dat
108 Bytes
marginal_probs_0.pdf
12.6 kB
marginal_probs_1.pdf
13.7 kB
prior_probs.dat
93 Bytes
prior_probs_0.pdf
14.1 kB
structure.mol
2.4 kB
src
__pycache__
assign.cpython-37.pyc
24.3 kB
assign.cpython-38.pyc
24.1 kB
db.cpython-37.pyc
9.8 kB
db.cpython-38.pyc
9.6 kB
draw.cpython-37.pyc
18.1 kB
draw.cpython-38.pyc
17.9 kB
graph.cpython-37.pyc
9.4 kB
graph.cpython-38.pyc
9.5 kB
sim.cpython-37.pyc
22.5 kB
sim.cpython-38.pyc
22.2 kB
utils.cpython-37.pyc
7.1 kB
utils.cpython-38.pyc
7.2 kB
assign.py
38.3 kB
db.py
22.9 kB
draw.py
23.8 kB
graph.py
13.2 kB
sim.py
30.8 kB
utils.py
12.2 kB
__MACOSX
Code
._LICENSE
384 Bytes
._README.md
333 Bytes
._input_file_description.md
333 Bytes
._install_env.sh
333 Bytes
db
._place_db_directories_here.txt
176 Bytes
examples
._run.py
176 Bytes
._theophylline_C-H_minimal_input.in
384 Bytes
._theophylline_C_minimal_input.in
384 Bytes
._thymol_C-H.in
384 Bytes
._thymol_C-H_mult_1.in
227 Bytes
._thymol_C-H_mult_3.in
384 Bytes
._thymol_C.in
384 Bytes
._thymol_C_mult_0.in
227 Bytes
._thymol_C_mult_1.in
384 Bytes
._thymol_C_mult_3.in
227 Bytes
output
theophylline
._structure.mol
176 Bytes
probs_C
._assignment_probs.dat
176 Bytes
._marginal_probs.dat
176 Bytes
thymol
._distribs_C-H_with_exp.pdf
233 Bytes
._distribs_C_with_exp.pdf
233 Bytes
._structure.mol
176 Bytes
probs_C
._marginal_probs.dat
176 Bytes
._marginal_probs_0.pdf
233 Bytes
probs_C-H
._marginal_probs_0.pdf
233 Bytes
src
._assign.py
176 Bytes
._db.py
333 Bytes
._draw.py
333 Bytes
._graph.py
333 Bytes
._sim.py
333 Bytes
._utils.py
176 Bytes