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# Script to check order matters when generating conformers | |
from openff.toolkit.topology import Molecule | |
from openff.toolkit.utils.toolkits import ToolkitRegistry, OpenEyeToolkitWrapper, RDKitToolkitWrapper | |
import copy | |
from openeye import oeomega | |
openff_mol_1 = Molecule.from_smiles('CC(C)(C)c1sc(c2ccnc(N)n2)c(n1)c3cccc(N[S](=O)(=O)c4c(F)cccc4F)c3F') | |
# Pass it to OE to change order |
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... | |
Starting contact map-based cluster analysis... | |
Building distance matrix... | |
Done. | |
There are more than 1000 frames, we will limit the interframe plots to approx. 1000x1000. | |
hierarchical... | |
Traceback (most recent call last): | |
File "/home/user/CONAN/conan-software/conan.py", line 2090, in <module> |
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[[source]] | |
name = "pypi" | |
url = "https://pypi.org/simple" | |
verify_ssl = true | |
[dev-packages] | |
[packages] | |
jupyterlab = "*" | |
pandas = "*" |
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Using /usr/bin/python3 (3.7.6) to create virtualenv… | |
⠋ Creating virtual environment...Already using interpreter /usr/bin/python3 | |
Using base prefix '/usr' | |
New python executable in /home/mefisto/.local/share/virtualenvs/covid19-support-backend-nAprNWA1/bin/python3 | |
Also creating executable in /home/mefisto/.local/share/virtualenvs/covid19-support-backend-nAprNWA1/bin/python | |
Installing setuptools, pip, wheel... | |
done. | |
✔ Successfully created virtual environment! | |
Virtualenv location: /home/mefisto/.local/share/virtualenvs/covid19-support-backend-nAprNWA1 |
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from sklearn import datasets | |
from sklearn.metrics import accuracy_score | |
from sklearn.cluster import KMeans | |
import matplotlib.pyplot as plt | |
import numpy as np | |
# Use iris dataset included in sklearn | |
iris = datasets.load_iris | |
k = 3 # Number of clusters | |
km = KMeans(k, random_state=0) # make the randomness deterministic for centroid (reproducibility) |
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Glue: 0.14.1 | |
Python: 3.7.2 | |
PyQt5: PyQt: 5.11.3 - Qt: 5.12.0 | |
PySide2: Not installed | |
qtpy: 1.5.1 | |
setuptools: 40.6.3 | |
numpy: 1.16.0 | |
bottleneck: 1.2.1 | |
matplotlib: 3.0.2 | |
pandas: 0.23.4 |
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➜ glue -v | |
INFO:glue:Input arguments: ['/home/user/anaconda3/envs/glueviz/bin/glue', '-v'] | |
INFO:glue:Loading external plugins using setuptools==40.6.3 | |
INFO:glue:Loading plugin vispy_volume succeeded | |
INFO:glue:Loading plugin vispy_scatter succeeded | |
INFO:glue:Loading plugin export_d3po succeeded | |
INFO:glue:Loading plugin export_plotly succeeded | |
INFO:glue:Loading plugin pv_slicer succeeded | |
INFO:glue:Loading plugin coordinate_helpers succeeded | |
INFO:glue:Loading plugin spectral_cube failed (Exception: No module named 'spectral_cube') |
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Glue: 0.14.1 | |
Python: 3.7.2 | |
PyQt5: PyQt: 5.9.2 - Qt: 5.9.6 | |
PySide2: Not installed | |
qtpy: 1.5.2 | |
setuptools: 40.6.3 | |
numpy: 1.15.4 | |
bottleneck: 1.2.1 | |
matplotlib: 3.0.2 | |
pandas: 0.23.4 |
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# dpkg -l | |
Desired=Unknown/Install/Remove/Purge/Hold | |
| Status=Not/Inst/Conf-files/Unpacked/halF-conf/Half-inst/trig-aWait/Trig-pend | |
|/ Err?=(none)/Reinst-required (Status,Err: uppercase=bad) | |
||/ Name Version Architecture Description | |
+++-========================-=================-=================-===================================================== | |
ii adduser 3.115 all add and remove users and groups | |
ii apt 1.4.8 amd64 commandline package manager | |
ii apt-transport-https 1.4.8 amd64 https download transport for APT | |
ii base-files 9.9+deb9u4 amd64 Debian base system miscellaneous files |
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Cygwin Package Information | |
Package Version Status | |
_autorebase 001006-1 OK | |
adwaita-icon-theme 3.24.0-1 OK | |
algol68g 2.7-0 OK | |
alternatives 1.3.30c-10 OK | |
at-spi2-core 2.24.1-1 OK | |
autoconf 13-1 OK | |
autoconf2.1 2.13-12 OK | |
autoconf2.5 2.69-3 OK |
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