Libraries.zip
Libraries
MolDS
LICENSE
18.6 kB
MANIFEST.in
23 Bytes
README.md
185 Bytes
install_env.sh
169 Bytes
pyproject.toml
390 Bytes
requirements.txt
72 Bytes
setup.py
696 Bytes
src
MolDS
__init__.py
194 Bytes
alignment.py
16.1 kB
crystal.py
32.2 kB
math.py
12.4 kB
molds_rust
Cargo.lock
8.4 kB
Cargo.toml
328 Bytes
pyproject.toml
319 Bytes
src
lib.rs
14.5 kB
nmr.py
12.7 kB
plot.py
20.0 kB
pyproject.toml
314 Bytes
structure.py
23.7 kB
utils.py
7.9 kB
visualize.py
6.0 kB
tests
cocaine.cif
5.7 kB
cocaine.pdb
7.0 kB
cocaine.xyz
1.8 kB
cocaine_twice.pdb
14.0 kB
shifts_H.npy
160 Bytes
shifts_N.txt
15 Bytes
test.pdb
1.3 kB
test.xyz
235 Bytes
test_alignment.py
4.2 kB
test_math.py
12.9 kB
test_nmr.py
2.1 kB
test_structure.py
19.3 kB
test_utils.py
5.8 kB
tmp.py
1.4 kB
ProbAsn
LICENSE
18.6 kB
MANIFEST.in
28 Bytes
README.md
3.0 kB
db
examples
Add_to_DB.ipynb
8.5 kB
Add_to_DB.py
5.2 kB
Merge_DBs.ipynb
46.2 kB
Split_DB.ipynb
6.0 kB
Undo_DB.py
2.1 kB
app.py
11.6 kB
done.txt
2.7 kB
make_db.sh
233 Bytes
run.ipynb
29.8 kB
run.py
15.7 kB
run_db.sh
215 Bytes
stop.txt
0 Bytes
test.cif
7.2 kB
test.db
8.2 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
242 Bytes
output
pyproject.toml
427 Bytes
requirements.txt
59 Bytes
setup.py
516 Bytes
src
ProbAsn
__init__.py
139 Bytes
assign.py
38.4 kB
db.py
11.5 kB
draw.py
24.6 kB
graph.py
15.5 kB
gui.py
24.3 kB
sim.py
32.6 kB
utils.py
16.8 kB
README.txt
321 Bytes
__MACOSX
Libraries
._README.txt
327 Bytes
MolDS
src
MolDS
molds_rust
src
._lib.rs
176 Bytes
tests
._cocaine.xyz
276 Bytes
ProbAsn
._LICENSE
384 Bytes
._README.md
333 Bytes
._input_file_description.md
333 Bytes
._install_env.sh
333 Bytes
examples
._run.py
176 Bytes
._test.cif
276 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
src
ProbAsn
._assign.py
176 Bytes
._sim.py
333 Bytes