Error in when running ModifiedAminoAcid #4
Comments
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Hello
I would recommend not using this module, there have been too many changes and also even if I manage to get the example working we have not tested on many situations. Maybe one day we will come back to this, but its not important for us right now.
…________________________________
From: Jacek Kozuch ***@***.***>
Sent: Friday, November 12, 2021 11:43:29 AM
To: TinkerTools/poltype2 ***@***.***>
Cc: Subscribed ***@***.***>
Subject: [TinkerTools/poltype2] Error in when running ModifiedAminoAcid (Issue #4)
I have an issue when running the example ModifiedAminoAcid. After the "ModifiedSideChain.pdb" is created the the error "mindistance=min(minatomindextodistance.values()) ValueError: min() arg is an empty sequence" appears (full output below). Just running a molecule with poltype2 works. Below I also mosted my environment if that's useful to see.
Thanks in advance!
Jacek
Output:
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2503, in RunPoltype
poltype.main()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 1441, in main
knownresiduesymbs,modproidxs,proboundidxs,boundaryatomidxs,proOBmol,molname,modresiduelabel,proidxtoligidx,ligidxtoproidx,modmol,smarts,check,connectedatomidx,backboneindexesreference,modligidxs=modres.GenerateModifiedProteinPoltypeInput(self)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1615, in GenerateModifiedProteinPoltypeInput
poltype.modifiedproteinpdbname,charge,connectedatomidx,backboneindexesreference=GenerateModifiedProteinPDB(poltype)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1237, in GenerateModifiedProteinPDB
newpdbfilename,connectedatomidx=ConnectSideChainToBackbone(poltype,output)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1292, in ConnectSideChainToBackbone
mindistance=min(minatomindextodistance.values())
ValueError: min() arg is an empty sequence
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2503, in RunPoltype
poltype.main()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 1441, in main
knownresiduesymbs,modproidxs,proboundidxs,boundaryatomidxs,proOBmol,molname,modresiduelabel,proidxtoligidx,ligidxtoproidx,modmol,smarts,check,connectedatomidx,backboneindexesreference,modligidxs=modres.GenerateModifiedProteinPoltypeInput(self)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1615, in GenerateModifiedProteinPoltypeInput
poltype.modifiedproteinpdbname,charge,connectedatomidx,backboneindexesreference=GenerateModifiedProteinPDB(poltype)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1237, in GenerateModifiedProteinPDB
newpdbfilename,connectedatomidx=ConnectSideChainToBackbone(poltype,output)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1292, in ConnectSideChainToBackbone
mindistance=min(minatomindextodistance.values())
ValueError: min() arg is an empty sequence
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2521, in
RunPoltype()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2520, in RunPoltype
raise ValueError('Houston, we have a problem. Buy a developer some coffee!')
ValueError: Houston, we have a problem. Buy a developer some coffee!
Conda environment (Anaconda3-2021.05):
Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 1_gnu conda-forge
alsa-lib 1.2.3 h516909a_0 conda-forge
ambit 0.3 h137fa24_1 psi4
atomicwrites 1.4.0 py_0
attrs 21.2.0 pyhd3eb1b0_0
biopython 1.79 py37h5e8e339_1 conda-forge
blas 1.0 mkl
boost 1.74.0 py37h796e4cb_4 conda-forge
boost-cpp 1.74.0 hc6e9bd1_3 conda-forge
brotli 1.0.9 he6710b0_2
bzip2 1.0.8 h7f98852_4 conda-forge
c-ares 1.17.1 h27cfd23_0
ca-certificates 2021.10.26 h06a4308_2
cairo 1.16.0 h6cf1ce9_1008 conda-forge
cairocffi 1.2.0 pyhd8ed1ab_0 conda-forge
cairosvg 2.5.2 pyhd8ed1ab_0 conda-forge
certifi 2021.10.8 py37h06a4308_0
cffi 1.14.5 py37h261ae71_0
cftime 1.5.1.1 py37hb1e94ed_1 conda-forge
chemps2 1.8.9 h8c3debe_0 psi4
colorama 0.4.4 pyh9f0ad1d_0 conda-forge
cssselect2 0.2.1 pyh9f0ad1d_1 conda-forge
curl 7.78.0 h1ccaba5_0
cycler 0.10.0 py37_0
dbus 1.13.18 hb2f20db_0
deepdiff 3.3.0 py37_1 psi4
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
dkh 1.2 h173d85e_2 psi4
expat 2.4.1 h2531618_2
fontconfig 2.13.1 h6c09931_0
fonttools 4.25.0 pyhd3eb1b0_0
freetype 2.11.0 h70c0345_0
gau2grid 1.3.1 h035aef0_0 psi4
gdma 2.2.6 h0e1e685_6 psi4
gettext 0.21.0 hf68c758_0
giflib 5.2.1 h7b6447c_0
git 2.32.0 pl5262hc120c5b_1
glib 2.68.4 h9c3ff4c_0 conda-forge
glib-tools 2.68.4 h9c3ff4c_0 conda-forge
greenlet 1.1.2 py37hcd2ae1e_1 conda-forge
griddataformats 0.6.0 pyhd8ed1ab_0 conda-forge
gsd 2.5.0 py37hb1e94ed_1 conda-forge
gst-plugins-base 1.18.5 hf529b03_0 conda-forge
gstreamer 1.18.5 h76c114f_0 conda-forge
hdf4 4.2.13 h3ca952b_2
hdf5 1.10.2 hba1933b_1
icu 68.2 h9c3ff4c_0 conda-forge
importlib-metadata 4.8.2 py37h89c1867_0 conda-forge
importlib_metadata 1.5.0 py37_0
importlib_resources 5.2.0 pyhd3eb1b0_1
intel-openmp 2021.4.0 h06a4308_3561
joblib 1.1.0 pyhd8ed1ab_0 conda-forge
jpeg 9d h7f8727e_0
jsonpickle 0.9.6 py37_0 psi4
kiwisolver 1.3.1 py37h2531618_0
krb5 1.19.2 hac12032_0
lcms2 2.12 h3be6417_0
ld_impl_linux-64 2.35.1 h7274673_9
libclang 11.1.0 default_ha53f305_1 conda-forge
libcurl 7.78.0 h0b77cf5_0
libedit 3.1.20210910 h7f8727e_0
libev 4.33 h7f8727e_1
libevent 2.1.10 h9b69904_4 conda-forge
libffi 3.3 he6710b0_2
libgcc-ng 11.2.0 h1d223b6_11 conda-forge
libgfortran-ng 7.5.0 ha8ba4b0_17
libgfortran4 7.5.0 ha8ba4b0_17
libglib 2.68.4 h3e27bee_0 conda-forge
libgomp 11.2.0 h1d223b6_11 conda-forge
libiconv 1.16 h516909a_0 conda-forge
libint 1.2.1 hb4a4fd4_6 psi4
libllvm11 11.1.0 hf817b99_2 conda-forge
libnetcdf 4.6.1 h10edf3e_2
libnghttp2 1.41.0 hf8bcb03_2
libogg 1.3.4 h7f98852_1 conda-forge
libopus 1.3.1 h7f98852_1 conda-forge
libpng 1.6.37 hbc83047_0
libpq 13.3 hd57d9b9_0 conda-forge
libssh2 1.9.0 h1ba5d50_1
libstdcxx-ng 11.2.0 he4da1e4_11 conda-forge
libtiff 4.2.0 h85742a9_0
libuuid 1.0.3 h7f8727e_2
libvorbis 1.3.7 h9c3ff4c_0 conda-forge
libwebp 1.2.0 h89dd481_0
libwebp-base 1.2.0 h27cfd23_0
libxc 4.3.4 h7b6447c_0 psi4
libxcb 1.14 h7b6447c_0
libxkbcommon 1.0.3 he3ba5ed_0 conda-forge
libxml2 2.9.12 h72842e0_0 conda-forge
libxslt 1.1.33 h15afd5d_2 conda-forge
lxml 4.6.4 py37h77fd288_0 conda-forge
lz4-c 1.9.3 h295c915_1
matplotlib 3.4.3 py37h06a4308_0
matplotlib-base 3.4.3 py37hbbc1b5f_0
mdanalysis 2.0.0 py37hcd2ae1e_1 conda-forge
mkl 2021.4.0 h06a4308_640
mkl-service 2.4.0 py37h7f8727e_0
mkl_fft 1.3.1 py37hd3c417c_0
mkl_random 1.2.2 py37h51133e4_0
mmtf-python 1.1.2 py_0 conda-forge
more-itertools 8.10.0 pyhd3eb1b0_0
msgpack-python 1.0.2 py37h2527ec5_2 conda-forge
munkres 1.1.4 py_0
mysql-common 8.0.25 ha770c72_0 conda-forge
mysql-libs 8.0.25 h935591d_0 conda-forge
ncurses 6.3 h7f8727e_2
netcdf4 1.4.2 py37h4b4f87f_0
networkx 2.6.3 pyhd8ed1ab_1 conda-forge
nspr 4.32 h9c3ff4c_1 conda-forge
nss 3.69 hb5efdd6_1 conda-forge
numpy 1.21.2 py37h20f2e39_0
numpy-base 1.21.2 py37h79a1101_0
olefile 0.46 py37_0
openbabel 2.4.1 py37hc189817_1 conda-forge
openssl 1.1.1l h7f8727e_0
packaging 21.0 pyhd3eb1b0_0
pandas 1.3.4 py37he8f5f7f_1 conda-forge
patsy 0.5.2 pyhd8ed1ab_0 conda-forge
pcmsolver 1.2.1.1 py37h6d17ec8_2 psi4
pcre 8.45 h295c915_0
pcre2 10.35 h14c3975_1
perl 5.26.2 h14c3975_0
pillow 8.4.0 py37h5aabda8_0
pint 0.17 pyhd8ed1ab_0 psi4
pip 21.2.2 py37h06a4308_0
pixman 0.40.0 h36c2ea0_0 conda-forge
pluggy 0.13.1 py37h06a4308_0
psi4 1.3.2+ecbda83 py37h06ff01c_1 psi4
psutil 5.7.2 py37h7b6447c_0 anaconda
py 1.10.0 pyhd3eb1b0_0
pycairo 1.20.1 py37hfff247e_1 conda-forge
pycparser 2.21 pyhd8ed1ab_0 conda-forge
pydantic 1.3 py37h516909a_0 psi4
pyparsing 3.0.4 pyhd3eb1b0_0
pyqt 5.12.3 py37h89c1867_7 conda-forge
pyqt-impl 5.12.3 py37he336c9b_7 conda-forge
pyqt5-sip 4.19.18 py37hcd2ae1e_7 conda-forge
pyqtchart 5.12 py37he336c9b_7 conda-forge
pyqtwebengine 5.12.1 py37he336c9b_7 conda-forge
pytest 4.6.11 py37_0
python 3.7.11 h12debd9_0
python-dateutil 2.8.2 pyhd3eb1b0_0
python_abi 3.7 2_cp37m conda-forge
pytz 2021.3 pyhd8ed1ab_0 conda-forge
qcelemental 0.17.0 py_0 psi4
qt 5.12.9 hda022c4_4 conda-forge
rdkit 2021.09.2 py37h13c2175_0 conda-forge
readline 8.1 h27cfd23_0
reportlab 3.5.68 py37h69800bb_0 conda-forge
scikit-learn 1.0.1 py37h51133e4_0
scipy 1.7.1 py37h292c36d_2
seaborn 0.11.2 hd8ed1ab_0 conda-forge
seaborn-base 0.11.2 pyhd8ed1ab_0 conda-forge
setuptools 58.0.4 py37h06a4308_0
simint 0.7 h642920c_1 psi4
sip 4.19.8 py37hf484d3e_0
six 1.16.0 pyhd3eb1b0_0
sqlalchemy 1.4.26 py37h5e8e339_1 conda-forge
sqlite 3.36.0 hc218d9a_0
statsmodels 0.13.0 py37hb1e94ed_1 conda-forge
svgutils 0.3.4 pyhd8ed1ab_0 conda-forge
threadpoolctl 3.0.0 pyh8a188c0_0 conda-forge
tinycss2 1.1.0 pyhd8ed1ab_0 conda-forge
tk 8.6.11 h1ccaba5_0
tornado 6.1 py37h27cfd23_0
tqdm 4.62.3 pyhd8ed1ab_0 conda-forge
typing_extensions 3.10.0.2 pyha770c72_0 conda-forge
wcwidth 0.2.5 pyhd3eb1b0_0
webencodings 0.5.1 py_1 conda-forge
wheel 0.37.0 pyhd3eb1b0_1
xorg-kbproto 1.0.7 h7f98852_1002 conda-forge
xorg-libice 1.0.10 h7f98852_0 conda-forge
xorg-libsm 1.2.2 h470a237_5 conda-forge
xorg-libx11 1.7.2 h7f98852_0 conda-forge
xorg-libxext 1.3.4 h7f98852_1 conda-forge
xorg-libxrender 0.9.10 h7f98852_1003 conda-forge
xorg-renderproto 0.11.1 h7f98852_1002 conda-forge
xorg-xextproto 7.3.0 h7f98852_1002 conda-forge
xorg-xproto 7.0.31 h7f98852_1007 conda-forge
xz 5.2.5 h7b6447c_0
zipp 3.6.0 pyhd8ed1ab_0 conda-forge
zlib 1.2.11 h7b6447c_3
zstd 1.4.9 haebb681_0
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I have an issue when running the example ModifiedAminoAcid. After the "ModifiedSideChain.pdb" is created the the error "mindistance=min(minatomindextodistance.values()) ValueError: min() arg is an empty sequence" appears (full output below). Just running a molecule with poltype2 works. Below I also mosted my environment if that's useful to see.
Thanks in advance!
Jacek
Output:
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2503, in RunPoltype
poltype.main()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 1441, in main
knownresiduesymbs,modproidxs,proboundidxs,boundaryatomidxs,proOBmol,molname,modresiduelabel,proidxtoligidx,ligidxtoproidx,modmol,smarts,check,connectedatomidx,backboneindexesreference,modligidxs=modres.GenerateModifiedProteinPoltypeInput(self)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1615, in GenerateModifiedProteinPoltypeInput
poltype.modifiedproteinpdbname,charge,connectedatomidx,backboneindexesreference=GenerateModifiedProteinPDB(poltype)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1237, in GenerateModifiedProteinPDB
newpdbfilename,connectedatomidx=ConnectSideChainToBackbone(poltype,output)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1292, in ConnectSideChainToBackbone
mindistance=min(minatomindextodistance.values())
ValueError: min() arg is an empty sequence
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2503, in RunPoltype
poltype.main()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 1441, in main
knownresiduesymbs,modproidxs,proboundidxs,boundaryatomidxs,proOBmol,molname,modresiduelabel,proidxtoligidx,ligidxtoproidx,modmol,smarts,check,connectedatomidx,backboneindexesreference,modligidxs=modres.GenerateModifiedProteinPoltypeInput(self)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1615, in GenerateModifiedProteinPoltypeInput
poltype.modifiedproteinpdbname,charge,connectedatomidx,backboneindexesreference=GenerateModifiedProteinPDB(poltype)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1237, in GenerateModifiedProteinPDB
newpdbfilename,connectedatomidx=ConnectSideChainToBackbone(poltype,output)
File "/home/jkozuch/master/PoltypeModules/modifiedresidues.py", line 1292, in ConnectSideChainToBackbone
mindistance=min(minatomindextodistance.values())
ValueError: min() arg is an empty sequence
During handling of the above exception, another exception occurred:
Traceback (most recent call last):
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2521, in
RunPoltype()
File "/home/jkozuch/master/PoltypeModules/poltype.py", line 2520, in RunPoltype
raise ValueError('Houston, we have a problem. Buy a developer some coffee!')
ValueError: Houston, we have a problem. Buy a developer some coffee!
Conda environment (Anaconda3-2021.05):
Name Version Build Channel
_libgcc_mutex 0.1 conda_forge conda-forge
_openmp_mutex 4.5 1_gnu conda-forge
alsa-lib 1.2.3 h516909a_0 conda-forge
ambit 0.3 h137fa24_1 psi4
atomicwrites 1.4.0 py_0
attrs 21.2.0 pyhd3eb1b0_0
biopython 1.79 py37h5e8e339_1 conda-forge
blas 1.0 mkl
boost 1.74.0 py37h796e4cb_4 conda-forge
boost-cpp 1.74.0 hc6e9bd1_3 conda-forge
brotli 1.0.9 he6710b0_2
bzip2 1.0.8 h7f98852_4 conda-forge
c-ares 1.17.1 h27cfd23_0
ca-certificates 2021.10.26 h06a4308_2
cairo 1.16.0 h6cf1ce9_1008 conda-forge
cairocffi 1.2.0 pyhd8ed1ab_0 conda-forge
cairosvg 2.5.2 pyhd8ed1ab_0 conda-forge
certifi 2021.10.8 py37h06a4308_0
cffi 1.14.5 py37h261ae71_0
cftime 1.5.1.1 py37hb1e94ed_1 conda-forge
chemps2 1.8.9 h8c3debe_0 psi4
colorama 0.4.4 pyh9f0ad1d_0 conda-forge
cssselect2 0.2.1 pyh9f0ad1d_1 conda-forge
curl 7.78.0 h1ccaba5_0
cycler 0.10.0 py37_0
dbus 1.13.18 hb2f20db_0
deepdiff 3.3.0 py37_1 psi4
defusedxml 0.7.1 pyhd8ed1ab_0 conda-forge
dkh 1.2 h173d85e_2 psi4
expat 2.4.1 h2531618_2
fontconfig 2.13.1 h6c09931_0
fonttools 4.25.0 pyhd3eb1b0_0
freetype 2.11.0 h70c0345_0
gau2grid 1.3.1 h035aef0_0 psi4
gdma 2.2.6 h0e1e685_6 psi4
gettext 0.21.0 hf68c758_0
giflib 5.2.1 h7b6447c_0
git 2.32.0 pl5262hc120c5b_1
glib 2.68.4 h9c3ff4c_0 conda-forge
glib-tools 2.68.4 h9c3ff4c_0 conda-forge
greenlet 1.1.2 py37hcd2ae1e_1 conda-forge
griddataformats 0.6.0 pyhd8ed1ab_0 conda-forge
gsd 2.5.0 py37hb1e94ed_1 conda-forge
gst-plugins-base 1.18.5 hf529b03_0 conda-forge
gstreamer 1.18.5 h76c114f_0 conda-forge
hdf4 4.2.13 h3ca952b_2
hdf5 1.10.2 hba1933b_1
icu 68.2 h9c3ff4c_0 conda-forge
importlib-metadata 4.8.2 py37h89c1867_0 conda-forge
importlib_metadata 1.5.0 py37_0
importlib_resources 5.2.0 pyhd3eb1b0_1
intel-openmp 2021.4.0 h06a4308_3561
joblib 1.1.0 pyhd8ed1ab_0 conda-forge
jpeg 9d h7f8727e_0
jsonpickle 0.9.6 py37_0 psi4
kiwisolver 1.3.1 py37h2531618_0
krb5 1.19.2 hac12032_0
lcms2 2.12 h3be6417_0
ld_impl_linux-64 2.35.1 h7274673_9
libclang 11.1.0 default_ha53f305_1 conda-forge
libcurl 7.78.0 h0b77cf5_0
libedit 3.1.20210910 h7f8727e_0
libev 4.33 h7f8727e_1
libevent 2.1.10 h9b69904_4 conda-forge
libffi 3.3 he6710b0_2
libgcc-ng 11.2.0 h1d223b6_11 conda-forge
libgfortran-ng 7.5.0 ha8ba4b0_17
libgfortran4 7.5.0 ha8ba4b0_17
libglib 2.68.4 h3e27bee_0 conda-forge
libgomp 11.2.0 h1d223b6_11 conda-forge
libiconv 1.16 h516909a_0 conda-forge
libint 1.2.1 hb4a4fd4_6 psi4
libllvm11 11.1.0 hf817b99_2 conda-forge
libnetcdf 4.6.1 h10edf3e_2
libnghttp2 1.41.0 hf8bcb03_2
libogg 1.3.4 h7f98852_1 conda-forge
libopus 1.3.1 h7f98852_1 conda-forge
libpng 1.6.37 hbc83047_0
libpq 13.3 hd57d9b9_0 conda-forge
libssh2 1.9.0 h1ba5d50_1
libstdcxx-ng 11.2.0 he4da1e4_11 conda-forge
libtiff 4.2.0 h85742a9_0
libuuid 1.0.3 h7f8727e_2
libvorbis 1.3.7 h9c3ff4c_0 conda-forge
libwebp 1.2.0 h89dd481_0
libwebp-base 1.2.0 h27cfd23_0
libxc 4.3.4 h7b6447c_0 psi4
libxcb 1.14 h7b6447c_0
libxkbcommon 1.0.3 he3ba5ed_0 conda-forge
libxml2 2.9.12 h72842e0_0 conda-forge
libxslt 1.1.33 h15afd5d_2 conda-forge
lxml 4.6.4 py37h77fd288_0 conda-forge
lz4-c 1.9.3 h295c915_1
matplotlib 3.4.3 py37h06a4308_0
matplotlib-base 3.4.3 py37hbbc1b5f_0
mdanalysis 2.0.0 py37hcd2ae1e_1 conda-forge
mkl 2021.4.0 h06a4308_640
mkl-service 2.4.0 py37h7f8727e_0
mkl_fft 1.3.1 py37hd3c417c_0
mkl_random 1.2.2 py37h51133e4_0
mmtf-python 1.1.2 py_0 conda-forge
more-itertools 8.10.0 pyhd3eb1b0_0
msgpack-python 1.0.2 py37h2527ec5_2 conda-forge
munkres 1.1.4 py_0
mysql-common 8.0.25 ha770c72_0 conda-forge
mysql-libs 8.0.25 h935591d_0 conda-forge
ncurses 6.3 h7f8727e_2
netcdf4 1.4.2 py37h4b4f87f_0
networkx 2.6.3 pyhd8ed1ab_1 conda-forge
nspr 4.32 h9c3ff4c_1 conda-forge
nss 3.69 hb5efdd6_1 conda-forge
numpy 1.21.2 py37h20f2e39_0
numpy-base 1.21.2 py37h79a1101_0
olefile 0.46 py37_0
openbabel 2.4.1 py37hc189817_1 conda-forge
openssl 1.1.1l h7f8727e_0
packaging 21.0 pyhd3eb1b0_0
pandas 1.3.4 py37he8f5f7f_1 conda-forge
patsy 0.5.2 pyhd8ed1ab_0 conda-forge
pcmsolver 1.2.1.1 py37h6d17ec8_2 psi4
pcre 8.45 h295c915_0
pcre2 10.35 h14c3975_1
perl 5.26.2 h14c3975_0
pillow 8.4.0 py37h5aabda8_0
pint 0.17 pyhd8ed1ab_0 psi4
pip 21.2.2 py37h06a4308_0
pixman 0.40.0 h36c2ea0_0 conda-forge
pluggy 0.13.1 py37h06a4308_0
psi4 1.3.2+ecbda83 py37h06ff01c_1 psi4
psutil 5.7.2 py37h7b6447c_0 anaconda
py 1.10.0 pyhd3eb1b0_0
pycairo 1.20.1 py37hfff247e_1 conda-forge
pycparser 2.21 pyhd8ed1ab_0 conda-forge
pydantic 1.3 py37h516909a_0 psi4
pyparsing 3.0.4 pyhd3eb1b0_0
pyqt 5.12.3 py37h89c1867_7 conda-forge
pyqt-impl 5.12.3 py37he336c9b_7 conda-forge
pyqt5-sip 4.19.18 py37hcd2ae1e_7 conda-forge
pyqtchart 5.12 py37he336c9b_7 conda-forge
pyqtwebengine 5.12.1 py37he336c9b_7 conda-forge
pytest 4.6.11 py37_0
python 3.7.11 h12debd9_0
python-dateutil 2.8.2 pyhd3eb1b0_0
python_abi 3.7 2_cp37m conda-forge
pytz 2021.3 pyhd8ed1ab_0 conda-forge
qcelemental 0.17.0 py_0 psi4
qt 5.12.9 hda022c4_4 conda-forge
rdkit 2021.09.2 py37h13c2175_0 conda-forge
readline 8.1 h27cfd23_0
reportlab 3.5.68 py37h69800bb_0 conda-forge
scikit-learn 1.0.1 py37h51133e4_0
scipy 1.7.1 py37h292c36d_2
seaborn 0.11.2 hd8ed1ab_0 conda-forge
seaborn-base 0.11.2 pyhd8ed1ab_0 conda-forge
setuptools 58.0.4 py37h06a4308_0
simint 0.7 h642920c_1 psi4
sip 4.19.8 py37hf484d3e_0
six 1.16.0 pyhd3eb1b0_0
sqlalchemy 1.4.26 py37h5e8e339_1 conda-forge
sqlite 3.36.0 hc218d9a_0
statsmodels 0.13.0 py37hb1e94ed_1 conda-forge
svgutils 0.3.4 pyhd8ed1ab_0 conda-forge
threadpoolctl 3.0.0 pyh8a188c0_0 conda-forge
tinycss2 1.1.0 pyhd8ed1ab_0 conda-forge
tk 8.6.11 h1ccaba5_0
tornado 6.1 py37h27cfd23_0
tqdm 4.62.3 pyhd8ed1ab_0 conda-forge
typing_extensions 3.10.0.2 pyha770c72_0 conda-forge
wcwidth 0.2.5 pyhd3eb1b0_0
webencodings 0.5.1 py_1 conda-forge
wheel 0.37.0 pyhd3eb1b0_1
xorg-kbproto 1.0.7 h7f98852_1002 conda-forge
xorg-libice 1.0.10 h7f98852_0 conda-forge
xorg-libsm 1.2.2 h470a237_5 conda-forge
xorg-libx11 1.7.2 h7f98852_0 conda-forge
xorg-libxext 1.3.4 h7f98852_1 conda-forge
xorg-libxrender 0.9.10 h7f98852_1003 conda-forge
xorg-renderproto 0.11.1 h7f98852_1002 conda-forge
xorg-xextproto 7.3.0 h7f98852_1002 conda-forge
xorg-xproto 7.0.31 h7f98852_1007 conda-forge
xz 5.2.5 h7b6447c_0
zipp 3.6.0 pyhd8ed1ab_0 conda-forge
zlib 1.2.11 h7b6447c_3
zstd 1.4.9 haebb681_0
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