dp4-ai 安装教程

dp4-ai 安装教学
使用conda安装
python3.7.16
使用conda安装
conda create -n wccc python=3.7
conda activate wccc

创建conda环境
激活环境
numpy scipy Cython matplotlib nmrglue statsmodels lmfit openbabel rdkit pathos qml
如下
conda install -c conda-forge numpy scipy cython matplotlib nmrglue statsmodels lmfit openbabel rdkit pathos qml pyqt

有两安装不上，使用pip

pip install nmrglue qml，
然后安装tinker，一定要安装 tinker 8.11.3
conda install -c conda-forge tinker
之后这个程序是有问题的需要下载params

pip list如下

Package Version

---

asteval 0.9.31
attrs 24.2.0
bel-resources 0.0.3
bioregistry 0.9.62
Bottleneck 1.3.5
certifi 2024.8.30
charset-normalizer 3.4.1
click 8.1.8
click-plugins 1.1.1
curies 0.5.5
cycler 0.11.0
Cython 0.29.33
dill 0.3.8
flit_core 3.6.0
fonttools 4.25.0
future 1.0.0
greenlet 3.1.1
humanize 4.6.0
idna 3.10
importlib-metadata 6.7.0
importlib-resources 5.12.0
jsonschema 4.17.3
kiwisolver 1.4.4
lmfit 1.2.2
matplotlib 3.5.3
mkl-fft 1.3.1
mkl-random 1.2.2
mkl-service 2.4.0
more-click 0.1.2
more-itertools 9.1.0
multiprocess 0.70.14
multisplitby 0.0.1
munkres 1.1.4
networkx 2.6.3
nmrglue 0.11
numexpr 2.8.4
numpy 1.21.5
packaging 22.0
pandas 1.3.5
pathos 0.3.2
patsy 0.5.3
pickle5 0.0.12
Pillow 9.4.0
pip 22.3.1
pkgutil_resolve_name 1.3.10
ply 3.11
pox 0.3.5
ppft 1.7.6.7
psycopg2-binary 2.9.9
pybel 0.15.5
pycairo 1.21.0
pydantic 1.10.21
pyparsing 3.0.9
PyQt5 5.15.4
PyQt5-sip 12.9.0
pyrsistent 0.19.3
pystow 0.5.6
python-dateutil 2.8.2
PyTrie 0.4.0
pytz 2022.7
qml 0.4.0.27
ratelimit 2.2.1
reportlab 3.5.68
requests 2.31.0
requests-file 2.1.0
scipy 1.7.3
setuptools 65.6.3
sip 6.5.1
six 1.16.0
sortedcontainers 2.4.0
SQLAlchemy 2.0.40
statsmodels 0.13.5
tabulate 0.9.0
toml 0.10.2
tornado 6.2
tqdm 4.67.1
typing_extensions 4.7.1
uncertainties 3.1.7
urllib3 2.0.7
wheel 0.38.4
zipp 3.15.0

conda list如下

Name Version Build Channel

_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
alsa-lib 1.2.8 h166bdaf_0 conda-forge
asteval 0.9.31 pypi_0 pypi
attr 2.5.1 h166bdaf_1 conda-forge
attrs 24.2.0 pypi_0 pypi
bel-resources 0.0.3 pypi_0 pypi
bioregistry 0.9.62 pypi_0 pypi
blas 1.0 mkl
boost 1.70.0 py37h9de70de_1 conda-forge
boost-cpp 1.70.0 ha2d47e9_1 conda-forge
bottleneck 1.3.5 py37h7deecbd_0
brotli 1.0.9 h5eee18b_9
brotli-bin 1.0.9 h5eee18b_9
bzip2 1.0.8 h5eee18b_6
ca-certificates 2025.2.25 h06a4308_0
cairo 1.16.0 hb05425b_5
certifi 2024.8.30 pyhd8ed1ab_0 conda-forge
charset-normalizer 3.4.1 pypi_0 pypi
click 8.1.8 pypi_0 pypi
click-plugins 1.1.1 pypi_0 pypi
curies 0.5.5 pypi_0 pypi
cycler 0.11.0 pyhd3eb1b0_0
cyrus-sasl 2.1.27 h9033bb2_6 conda-forge
cython 0.29.33 py37h6a678d5_0
dbus 1.13.18 hb2f20db_0
dill 0.3.8 pyhd8ed1ab_0 conda-forge
expat 2.6.4 h6a678d5_0
fftw 3.3.10 nompi_hf0379b8_106 conda-forge
flit-core 3.6.0 pyhd3eb1b0_0
font-ttf-dejavu-sans-mono 2.37 hab24e00_0 conda-forge
font-ttf-inconsolata 3.000 h77eed37_0 conda-forge
font-ttf-source-code-pro 2.038 h77eed37_0 conda-forge
font-ttf-ubuntu 0.83 h77eed37_3 conda-forge
fontconfig 2.14.2 h14ed4e7_0 conda-forge
fonts-conda-ecosystem 1 0 conda-forge
fonts-conda-forge 1 0 conda-forge
fonttools 4.25.0 pyhd3eb1b0_0
freetype 2.12.1 h4a9f257_0
future 1.0.0 pypi_0 pypi
gettext 0.23.1 h5888daf_0 conda-forge
gettext-tools 0.23.1 h5888daf_0 conda-forge
giflib 5.2.2 h5eee18b_0
glib 2.78.4 h6a678d5_0
glib-tools 2.78.4 h6a678d5_0
graphite2 1.3.13 h59595ed_1003 conda-forge
greenlet 3.1.1 pypi_0 pypi
gst-plugins-base 1.14.1 h6a678d5_1
gstreamer 1.14.1 h5eee18b_1
gstreamer-orc 0.4.41 h17648ed_0 conda-forge
harfbuzz 2.4.0 h37c48d4_1 conda-forge
humanize 4.6.0 pypi_0 pypi
icu 58.2 hf484d3e_1000 conda-forge
idna 3.10 pypi_0 pypi
importlib-metadata 6.7.0 pypi_0 pypi
importlib-resources 5.12.0 pypi_0 pypi
intel-openmp 2021.4.0 h06a4308_3561
jack 1.9.22 h11f4161_0 conda-forge
jpeg 9e h5eee18b_3
jsonschema 4.17.3 pypi_0 pypi
keyutils 1.6.1 h166bdaf_0 conda-forge
kiwisolver 1.4.4 py37h6a678d5_0
krb5 1.20.1 h81ceb04_0 conda-forge
lame 3.100 h166bdaf_1003 conda-forge
lcms2 2.16 hb9589c4_0
ld_impl_linux-64 2.40 h12ee557_0
lerc 4.0.0 h6a678d5_0
libasprintf 0.23.1 h8e693c7_0 conda-forge
libasprintf-devel 0.23.1 h8e693c7_0 conda-forge
libbrotlicommon 1.0.9 h5eee18b_9
libbrotlidec 1.0.9 h5eee18b_9
libbrotlienc 1.0.9 h5eee18b_9
libcap 2.67 he9d0100_0 conda-forge
libclang 14.0.6 default_h7634d5b_1 conda-forge
libclang13 14.0.6 default_h9986a30_1 conda-forge
libcups 2.3.3 h36d4200_3 conda-forge
libdb 6.2.32 h9c3ff4c_0 conda-forge
libdeflate 1.22 h5eee18b_0
libedit 3.1.20230828 h5eee18b_0
libevent 2.1.12 hf998b51_1 conda-forge
libffi 3.4.4 h6a678d5_1
libflac 1.4.3 h59595ed_0 conda-forge
libgcc 14.2.0 h767d61c_2 conda-forge
libgcc-ng 14.2.0 h69a702a_2 conda-forge
libgcrypt 1.11.0 ha770c72_2 conda-forge
libgcrypt-devel 1.11.0 hb9d3cd8_2 conda-forge
libgcrypt-lib 1.11.0 hb9d3cd8_2 conda-forge
libgcrypt-tools 1.11.0 hb9d3cd8_2 conda-forge
libgettextpo 0.23.1 h5888daf_0 conda-forge
libgettextpo-devel 0.23.1 h5888daf_0 conda-forge
libgfortran 14.2.0 h69a702a_2 conda-forge
libgfortran-ng 14.2.0 h69a702a_2 conda-forge
libgfortran5 14.2.0 hf1ad2bd_2 conda-forge
libglib 2.78.4 hdc74915_0
libgomp 14.2.0 h767d61c_2 conda-forge
libgpg-error 1.51 hbd13f7d_1 conda-forge
libiconv 1.18 h4ce23a2_1 conda-forge
libllvm14 14.0.6 hecde1de_4
libllvm15 15.0.7 hadd5161_1 conda-forge
libltdl 2.4.3a h5888daf_0 conda-forge
libnsl 2.0.1 hd590300_0 conda-forge
libntlm 1.8 hb9d3cd8_0 conda-forge
libogg 1.3.5 h4ab18f5_0 conda-forge
libopus 1.3.1 h7f98852_1 conda-forge
libpng 1.6.39 h5eee18b_0
libpq 12.20 hdbd6064_0
libsndfile 1.2.2 hc60ed4a_1 conda-forge
libsqlite 3.46.0 hde9e2c9_0 conda-forge
libstdcxx 14.2.0 h8f9b012_2 conda-forge
libstdcxx-ng 14.2.0 h4852527_2 conda-forge
libsystemd0 253 h8c4010b_1 conda-forge
libtiff 4.5.1 hffd6297_1
libtool 2.5.4 h5888daf_0 conda-forge
libudev1 253 h0b41bf4_1 conda-forge
libuuid 2.38.1 h0b41bf4_0 conda-forge
libvorbis 1.3.7 h9c3ff4c_0 conda-forge
libwebp 1.2.4 h11a3e52_1
libwebp-base 1.2.4 h5eee18b_1
libxcb 1.17.0 h8a09558_0 conda-forge
libxkbcommon 1.0.3 he3ba5ed_0 conda-forge
lib